ChemSpider 2D Image | 12-(3-Carbamimidamidopropyl)-6-(carboxymethyl)-15-(4-hydroxybenzyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentaazacyclooctadecane-3-carboxylic acid 1-oxide | C26H36N8O11S

12-(3-Carbamimidamidopropyl)-6-(carboxymethyl)-15-(4-hydroxybenzyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentaazacyclooctadecane-3-carboxylic acid 1-oxide

  • Molecular FormulaC26H36N8O11S
  • Average mass668.676 Da
  • Monoisotopic mass668.222412 Da
  • ChemSpider ID28689595

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

12-(3-Carbamimidamidopropyl)-6-(carboxymethyl)-15-(4-hydroxybenzyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentaazacyclooctadecan-3-carbonsäure-1-oxid [German] [ACD/IUPAC Name]
12-(3-Carbamimidamidopropyl)-6-(carboxymethyl)-15-(4-hydroxybenzyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentaazacyclooctadecane-3-carboxylic acid 1-oxide [ACD/IUPAC Name]
1-Thia-4,7,10,13,16-pentaazacyclooctadecane-6-acetic acid, 12-[3-[(aminoiminomethyl)amino]propyl]-3-carboxy-15-[(4-hydroxyphenyl)methyl]-5,8,11,14,17-pentaoxo-, 1-oxide [ACD/Index Name]
Acide 1-oxyde de 12-(3-carbamimidamidopropyl)-6-(carboxyméthyl)-15-(4-hydroxybenzyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentaazacyclooctadécane-3-carboxylique [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.720
Molar Refractivity: 156.7±0.5 cm3
#H bond acceptors: 19
#H bond donors: 12
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: -6.44
ACD/LogD (pH 5.5): -8.99
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -9.10
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 339 Å2
Polarizability: 62.1±0.5 10-24cm3
Surface Tension: 84.8±7.0 dyne/cm
Molar Volume: 396.7±7.0 cm3

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