3-[(1E,3Z,5E,7E)-1-[3,3-dimethyl-1-(4-sulfobutyl)-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]-7-[3,3-dimethyl-5-sulfo-1-[4-(trioxidanylsulfanyl)butyl]indol-2-ylidene]hepta-1,3,5-trien-4-yl]benzoic acid

C42H49N2O14S4+ — CID 59623531

About 3-[(1E,3Z,5E,7E)-1-[3,3-dimethyl-1-(4-sulfobutyl)-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]-7-[3,3-dimethyl-5-sulfo-1-[4-(trioxidanylsulfanyl)butyl]indol-2-ylidene]hepta-1,3,5-trien-4-yl]benzoic acid

3-[(1E,3Z,5E,7E)-1-[3,3-dimethyl-1-(4-sulfobutyl)-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]-7-[3,3-dimethyl-5-sulfo-1-[4-(trioxidanylsulfanyl)butyl]indol-2-ylidene]hepta-1,3,5-trien-4-yl]benzoic acid (PubChem CID 59623531) has the molecular formula C42H49N2O14S4+ and a molecular weight of 934.12 g/mol. Its IUPAC name is 3-[(1E,3Z,5E,7E)-1-[3,3-dimethyl-1-(4-sulfobutyl)-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]-7-[3,3-dimethyl-5-sulfo-1-[4-(trioxidanylsulfanyl)butyl]indol-2-ylidene]hepta-1,3,5-trien-4-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[(1E,3Z,5E,7E)-1-[3,3-dimethyl-1-(4-sulfobutyl)-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]-7-[3,3-dimethyl-5-sulfo-1-[4-(trioxidanylsulfanyl)butyl]indol-2-ylidene]hepta-1,3,5-trien-4-yl]benzoic acid
• PubChem CID: 59623531
• Molecular Formula: C42H49N2O14S4+
• Molecular Weight: 934.12 g/mol
• Exact Mass: 933.21
• IUPAC Name: 3-[(1E,3Z,5E,7E)-1-[3,3-dimethyl-1-(4-sulfobutyl)-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]-7-[3,3-dimethyl-5-sulfo-1-[4-(trioxidanylsulfanyl)butyl]indol-2-ylidene]hepta-1,3,5-trien-4-yl]benzoic acid
• SMILES: CC1(C)C(/C=C/C=C(/C=C/C=C2/N(CCCCSOOO)c3ccc(S(=O)(=O)O)cc3C2(C)C)c2cccc(C(=O)O)c2)=[N+](CCCCS(=O)(=O)O)c2ccc(SOOO)cc21
• InChI: InChI=1S/C42H48N2O14S4/c1-41(2)34-27-32(60-58-56-48)18-20-36(34)44(23-6-8-25-61(49,50)51)38(41)16-10-12-29(30-14-9-15-31(26-30)40(45)46)13-11-17-39-42(3,4)35-28-33(62(52,53)54)19-21-37(35)43(39)22-5-7-24-59-57-55-47/h9-21,26-28H,5-8,22-25H2,1-4H3,(H4-,45,46,47,48,49,50,51,52,53,54)/p+1
• InChIKey: CLGBOFUUWLFFMJ-UHFFFAOYSA-O
• XLogP: 8.83
• TPSA: 229.67 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	934.12
LogP ≤ 5	8.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(1E,3Z,5E,7E)-1-[3,3-dimethyl-1-(4-sulfobutyl)-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]-7-[3,3-dimethyl-5-sulfo-1-[4-(trioxidanylsulfanyl)butyl]indol-2-ylidene]hepta-1,3,5-trien-4-yl]benzoic acid?

The IUPAC name of 3-[(1E,3Z,5E,7E)-1-[3,3-dimethyl-1-(4-sulfobutyl)-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]-7-[3,3-dimethyl-5-sulfo-1-[4-(trioxidanylsulfanyl)butyl]indol-2-ylidene]hepta-1,3,5-trien-4-yl]benzoic acid (CID 59623531) is 3-[(1E,3Z,5E,7E)-1-[3,3-dimethyl-1-(4-sulfobutyl)-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]-7-[3,3-dimethyl-5-sulfo-1-[4-(trioxidanylsulfanyl)butyl]indol-2-ylidene]hepta-1,3,5-trien-4-yl]benzoic acid.

What is the SMILES notation for 3-[(1E,3Z,5E,7E)-1-[3,3-dimethyl-1-(4-sulfobutyl)-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]-7-[3,3-dimethyl-5-sulfo-1-[4-(trioxidanylsulfanyl)butyl]indol-2-ylidene]hepta-1,3,5-trien-4-yl]benzoic acid?

The canonical SMILES for 3-[(1E,3Z,5E,7E)-1-[3,3-dimethyl-1-(4-sulfobutyl)-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]-7-[3,3-dimethyl-5-sulfo-1-[4-(trioxidanylsulfanyl)butyl]indol-2-ylidene]hepta-1,3,5-trien-4-yl]benzoic acid is CC1(C)C(/C=C/C=C(/C=C/C=C2/N(CCCCSOOO)c3ccc(S(=O)(=O)O)cc3C2(C)C)c2cccc(C(=O)O)c2)=[N+](CCCCS(=O)(=O)O)c2ccc(SOOO)cc21.

What is the InChIKey of 3-[(1E,3Z,5E,7E)-1-[3,3-dimethyl-1-(4-sulfobutyl)-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]-7-[3,3-dimethyl-5-sulfo-1-[4-(trioxidanylsulfanyl)butyl]indol-2-ylidene]hepta-1,3,5-trien-4-yl]benzoic acid?

The InChIKey is CLGBOFUUWLFFMJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C42H48N2O14S4/c1-41(2)34-27-32(60-58-56-48)18-20-36(34)44(23-6-8-25-61(49,50)51)38(41)16-10-12-29(30-14-9-15-31(26-30)40(45)46)13-11-17-39-42(3,4)35-28-33(62(52,53)54)19-21-37(35)43(39)22-5-7-24-59-57-55-47/h9-21,26-28H,5-8,22-25H2,1-4H3,(H4-,45,46,47,48,49,50,51,52,53,54)/p+1.

What are the key properties of 3-[(1E,3Z,5E,7E)-1-[3,3-dimethyl-1-(4-sulfobutyl)-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]-7-[3,3-dimethyl-5-sulfo-1-[4-(trioxidanylsulfanyl)butyl]indol-2-ylidene]hepta-1,3,5-trien-4-yl]benzoic acid?

3-[(1E,3Z,5E,7E)-1-[3,3-dimethyl-1-(4-sulfobutyl)-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]-7-[3,3-dimethyl-5-sulfo-1-[4-(trioxidanylsulfanyl)butyl]indol-2-ylidene]hepta-1,3,5-trien-4-yl]benzoic acid has a molecular weight of 934.12 g/mol, XLogP of 8.83, 22 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1E,3Z,5E,7E)-1-[3,3-dimethyl-1-(4-sulfobutyl)-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]-7-[3,3-dimethyl-5-sulfo-1-[4-(trioxidanylsulfanyl)butyl]indol-2-ylidene]hepta-1,3,5-trien-4-yl]benzoic acid is sourced from PubChem (CID 59623531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).