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Systematic Name, Synonym, Trade Name, Registry Number, SMILES, InChI or CSID

Systematic names 1,2-dihydroxybenzene
Synonyms AIBN
Trade names Aspirin
Registry numbers 7732-18-5
SMILES O=C(OCC)C
InChl InChI=1/CH4/h1H4
Search Hits Limit:
Single/Multi-component
Isotopically Labeled
Additional Filters

Found 5 results

Search term: C[C@@]1(CC(O)=O)C2=Cc3c(CC(O)=O)c(CCC(O)=O)c4C=c5c(CCC(O)=O)c(CC(O)=O)c6=CC7=C(CCC(O)=O)[C@](C)(CC(O)=O)C8=CC(N2[Fe](N78)(n34)n56)=C1CCC(O)=O (Found by conversion of search term to chemical structure (connectivity match))
IDStructureMolecular FormulaMolecular Weight# of Data Sources# of References# of PubMed# of RSC
26328986

Charge

Double-bond stereo

0 of 2 defined stereocentres - 0/2 defined
InChI=1/C42H42N4O16.Fe/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29;/h13-16H,3-12,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62);/q-4;+4/b25-13-,27-14-,31-15-,32-16-;/t41-,42-;/m0./s1/rC42H42FeN4O16/c1-41(17-39(60)61)23(5-9-35(52)53)29-14-27-21(11-37(56)57)19(3-7-33(48)49)25-13-26-20(4-8-34(50)51)22(12-38(58)59)28-15-31-42(2,18-40(62)63)24(6-10-36(54)55)30-16-32(41)46(29)43(44(25)27,45(26)28)47(30)31/h13-16H,3-12,17-18H2,1-2H3,(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/t41-,42-/m0/s1
C42H42FeN4O16914.64514500
22252478

Charge

Double-bond stereo

0 of 2 defined stereocentres - 0/2 defined
InChI=1/C42H42N4O16.Fe/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29;/h13-16H,3-12,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62);/q-4;+4/b25-13-,27-14-,31-15-,32-16-;/rC42H42FeN4O16/c1-41(17-39(60)61)23(5-9-35(52)53)29-14-27-21(11-37(56)57)19(3-7-33(48)49)25-13-26-20(4-8-34(50)51)22(12-38(58)59)28-15-31-42(2,18-40(62)63)24(6-10-36(54)55)30-16-32(41)46(29)43(44(25)27,45(26)28)47(30)31/h13-16H,3-12,17-18H2,1-2H3,(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)
C42H42FeN4O16914.64512100
98643212

Charge

Double-bond stereo

2 of 2 defined stereocentres - 2/2 defined
InChI=1/C42H42N4O16.Fe/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29;/h13-16H,3-12,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62);/q-4;+4/b25-13-,27-14-,31-15-,32-16-;/t41-,42-;/m1./s1/rC42H42FeN4O16/c1-41(17-39(60)61)23(5-9-35(52)53)29-14-27-21(11-37(56)57)19(3-7-33(48)49)25-13-26-20(4-8-34(50)51)22(12-38(58)59)28-15-31-42(2,18-40(62)63)24(6-10-36(54)55)30-16-32(41)46(29)43(44(25)27,45(26)28)47(30)31/h13-16H,3-12,17-18H2,1-2H3,(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/t41-,42-/m1/s1
C42H42FeN4O16914.64511100
10137897

Charge

Double-bond stereo

0 of 2 defined stereocentres - 0/2 defined
InChI=1/C42H42N4O16.Fe/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29;/h13-16H,3-12,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62);/q-4;+4
C42H42FeN4O16914.64511100
10138042

Charge

Double-bond stereo

0 of 2 defined stereocentres - 0/2 defined
InChI=1/C42H42N4O16.Fe/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29;/h13-16H,3-12,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62);/q-4;+4/b25-13-,27-14-,31-15-,32-16-;
C42H42FeN4O16914.64511100

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