2-[7-(3,3-dimethyl-1-{4-[(sodiooxy)sulfonyl]butyl}-1H,2H,3H-benzo[g]indol-2-ylidene)hepta-1,3,5-trien-1-yl]-3,3-dimethyl-1-(4-sulfonatobutyl)-3H-benzo[g]indol-1-ium

• ChemBase ID: 109329
• Molecular Formular: C43H47N2NaO6S2
• Molecular Mass: 774.96285
• Monoisotopic Mass: 774.27732352
• SMILES: CC1(C)/C(=C/C=C/C=C/C=C/C2=[N+](CCCCS(=O)(=O)[O-])c3c(ccc4c3cccc4)C2(C)C)/N(CCCCS(=O)(=O)O[Na])c2c1ccc1c2cccc1
• Canonical SMILES: [Na]OS(=O)(=O)CCCCN1/C(=C\C=C\C=C\C=C\C2=[N+](CCCCS(=O)(=O)[O-])c3c(C2(C)C)ccc2c3cccc2)/C(c2c1c1ccccc1cc2)(C)C
• InChI: InChI=1S/C43H48N2O6S2.Na/c1-42(2)36-26-24-32-18-10-12-20-34(32)40(36)44(28-14-16-30-52(46,47)48)38(42)22-8-6-5-7-9-23-39-43(3,4)37-27-25-33-19-11-13-21-35(33)41(37)45(39)29-15-17-31-53(49,50)51;/h5-13,18-27H,14-17,28-31H2,1-4H3,(H-,46,47,48,49,50,51);/q;+1/p-1
• InChIKey: BOOGXKILWMKFIU-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[7-(3,3-dimethyl-1-{4-[(sodiooxy)sulfonyl]butyl}-1H,2H,3H-benzo[g]indol-2-ylidene)hepta-1,3,5-trien-1-yl]-3,3-dimethyl-1-(4-sulfonatobutyl)-3H-benzo[g]indol-1-ium
• IUPAC Traditional name: 2-(7-{3,3-dimethyl-1-[4-(sodiooxysulfonyl)butyl]benzo[g]indol-2-ylidene}hepta-1,3,5-trien-1-yl)-3,3-dimethyl-1-(4-sulfonatobutyl)benzo[g]indol-1-ium
• Synonyms: INDOCYANINE GREEN

Database IDs

• CAS Number: 3599-32-4
• EC Number: 222-751-5
• PubChem SID: 162095059
• PubChem CID: 71299769

CALCULATED PROPERTIES

• Acid pKa: -0.7355302
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 8.0501995
• LogD (pH = 7.4): 8.051114
• Log P: 6.208895
• Molar Refractivity: 228.7904 cm^3
• Polarizability: 88.00781 Å^3
• Polar Surface Area: 106.82 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• RTECS: DE3150000

DETAILS

MP Biomedicals - 05210667

MP Biomedicals Rare Chemical collection