2-[(1E,3E,5E)-5-[3,3-dimethyl-1-(3-sulfopropyl)-4,6-bis[3-(trioxidanylsulfanyl)propoxycarbonyl]indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-4-carboxylic acid

C40H51N2O18S4+ — CID 170520260

About 2-[(1E,3E,5E)-5-[3,3-dimethyl-1-(3-sulfopropyl)-4,6-bis[3-(trioxidanylsulfanyl)propoxycarbonyl]indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-4-carboxylic acid

2-[(1E,3E,5E)-5-[3,3-dimethyl-1-(3-sulfopropyl)-4,6-bis[3-(trioxidanylsulfanyl)propoxycarbonyl]indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-4-carboxylic acid (PubChem CID 170520260) has the molecular formula C40H51N2O18S4+ and a molecular weight of 976.11 g/mol. Its IUPAC name is 2-[(1E,3E,5E)-5-[3,3-dimethyl-1-(3-sulfopropyl)-4,6-bis[3-(trioxidanylsulfanyl)propoxycarbonyl]indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(1E,3E,5E)-5-[3,3-dimethyl-1-(3-sulfopropyl)-4,6-bis[3-(trioxidanylsulfanyl)propoxycarbonyl]indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-4-carboxylic acid
• PubChem CID: 170520260
• Molecular Formula: C40H51N2O18S4+
• Molecular Weight: 976.11 g/mol
• Exact Mass: 975.20
• IUPAC Name: 2-[(1E,3E,5E)-5-[3,3-dimethyl-1-(3-sulfopropyl)-4,6-bis[3-(trioxidanylsulfanyl)propoxycarbonyl]indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-4-carboxylic acid
• SMILES: CC1(C)C(/C=C/C=C/C=C2/N(CCCS(=O)(=O)O)c3cc(C(=O)OCCCSOOO)cc(C(=O)OCCCSOOO)c3C2(C)C)=[N+](CCCS(=O)(=O)O)c2cccc(C(=O)O)c21
• InChI: InChI=1S/C40H50N2O18S4/c1-39(2)32(41(17-9-23-63(49,50)51)30-14-8-13-28(34(30)39)36(43)44)15-6-5-7-16-33-40(3,4)35-29(38(46)56-20-12-22-62-60-58-48)25-27(37(45)55-19-11-21-61-59-57-47)26-31(35)42(33)18-10-24-64(52,53)54/h5-8,13-16,25-26H,9-12,17-24H2,1-4H3,(H4-,43,44,47,48,49,50,51,52,53,54)/p+1
• InChIKey: FPBVUEQTBSSEHI-UHFFFAOYSA-O
• XLogP: 6.34
• TPSA: 282.27 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 26
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	976.11
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

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 2-[(1E,3E,5E)-5-[3,3-dimethyl-1-(3-sulfopropyl)-4,6-bis[3-(trioxidanylsulfanyl)propoxycarbonyl]indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-4-carboxylic acid?

The IUPAC name of 2-[(1E,3E,5E)-5-[3,3-dimethyl-1-(3-sulfopropyl)-4,6-bis[3-(trioxidanylsulfanyl)propoxycarbonyl]indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-4-carboxylic acid (CID 170520260) is 2-[(1E,3E,5E)-5-[3,3-dimethyl-1-(3-sulfopropyl)-4,6-bis[3-(trioxidanylsulfanyl)propoxycarbonyl]indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-4-carboxylic acid.

What is the SMILES notation for 2-[(1E,3E,5E)-5-[3,3-dimethyl-1-(3-sulfopropyl)-4,6-bis[3-(trioxidanylsulfanyl)propoxycarbonyl]indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-4-carboxylic acid?

The canonical SMILES for 2-[(1E,3E,5E)-5-[3,3-dimethyl-1-(3-sulfopropyl)-4,6-bis[3-(trioxidanylsulfanyl)propoxycarbonyl]indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-4-carboxylic acid is CC1(C)C(/C=C/C=C/C=C2/N(CCCS(=O)(=O)O)c3cc(C(=O)OCCCSOOO)cc(C(=O)OCCCSOOO)c3C2(C)C)=[N+](CCCS(=O)(=O)O)c2cccc(C(=O)O)c21.

What is the InChIKey of 2-[(1E,3E,5E)-5-[3,3-dimethyl-1-(3-sulfopropyl)-4,6-bis[3-(trioxidanylsulfanyl)propoxycarbonyl]indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-4-carboxylic acid?

The InChIKey is FPBVUEQTBSSEHI-UHFFFAOYSA-O. The full InChI is InChI=1S/C40H50N2O18S4/c1-39(2)32(41(17-9-23-63(49,50)51)30-14-8-13-28(34(30)39)36(43)44)15-6-5-7-16-33-40(3,4)35-29(38(46)56-20-12-22-62-60-58-48)25-27(37(45)55-19-11-21-61-59-57-47)26-31(35)42(33)18-10-24-64(52,53)54/h5-8,13-16,25-26H,9-12,17-24H2,1-4H3,(H4-,43,44,47,48,49,50,51,52,53,54)/p+1.

What are the key properties of 2-[(1E,3E,5E)-5-[3,3-dimethyl-1-(3-sulfopropyl)-4,6-bis[3-(trioxidanylsulfanyl)propoxycarbonyl]indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-4-carboxylic acid?

2-[(1E,3E,5E)-5-[3,3-dimethyl-1-(3-sulfopropyl)-4,6-bis[3-(trioxidanylsulfanyl)propoxycarbonyl]indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-4-carboxylic acid has a molecular weight of 976.11 g/mol, XLogP of 6.34, 26 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1E,3E,5E)-5-[3,3-dimethyl-1-(3-sulfopropyl)-4,6-bis[3-(trioxidanylsulfanyl)propoxycarbonyl]indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-4-carboxylic acid is sourced from PubChem (CID 170520260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).