6-[2-[(1E,3E,5E)-5-[3,6-bis(2-methoxyethyl)-1-methyl-8-sulfo-1-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid

C47H57N2O16S4+ — CID 89412607

About 6-[2-[(1E,3E,5E)-5-[3,6-bis(2-methoxyethyl)-1-methyl-8-sulfo-1-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid

6-[2-[(1E,3E,5E)-5-[3,6-bis(2-methoxyethyl)-1-methyl-8-sulfo-1-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid (PubChem CID 89412607) has the molecular formula C47H57N2O16S4+ and a molecular weight of 1034.24 g/mol. Its IUPAC name is 6-[2-[(1E,3E,5E)-5-[3,6-bis(2-methoxyethyl)-1-methyl-8-sulfo-1-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[2-[(1E,3E,5E)-5-[3,6-bis(2-methoxyethyl)-1-methyl-8-sulfo-1-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid
• PubChem CID: 89412607
• Molecular Formula: C47H57N2O16S4+
• Molecular Weight: 1034.24 g/mol
• Exact Mass: 1033.26
• IUPAC Name: 6-[2-[(1E,3E,5E)-5-[3,6-bis(2-methoxyethyl)-1-methyl-8-sulfo-1-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid
• SMILES: COCCc1cc(S(=O)(=O)O)cc2c3c(ccc12)N(CCOC)/C(=C/C=C/C=C/C1=[N+](CCCCCC(=O)O)c2ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c2C1(C)C)C3(C)CCCS(=O)(=O)O
• InChI: InChI=1S/C47H56N2O16S4/c1-46(2)41(48(22-11-7-10-15-43(50)51)38-19-17-35-37(44(38)46)29-33(68(58,59)60)30-40(35)69(61,62)63)13-8-6-9-14-42-47(3,21-12-26-66(52,53)54)45-36-28-32(67(55,56)57)27-31(20-24-64-4)34(36)16-18-39(45)49(42)23-25-65-5/h6,8-9,13-14,16-19,27-30H,7,10-12,15,20-26H2,1-5H3,(H4-,50,51,52,53,54,55,56,57,58,59,60,61,62,63)/p+1
• InChIKey: CGCDQDJTQWVCDA-UHFFFAOYSA-O
• XLogP: 7.03
• TPSA: 279.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1034.24
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-[(1E,3E,5E)-5-[3,6-bis(2-methoxyethyl)-1-methyl-8-sulfo-1-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid?

The IUPAC name of 6-[2-[(1E,3E,5E)-5-[3,6-bis(2-methoxyethyl)-1-methyl-8-sulfo-1-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid (CID 89412607) is 6-[2-[(1E,3E,5E)-5-[3,6-bis(2-methoxyethyl)-1-methyl-8-sulfo-1-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid.

What is the SMILES notation for 6-[2-[(1E,3E,5E)-5-[3,6-bis(2-methoxyethyl)-1-methyl-8-sulfo-1-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid?

The canonical SMILES for 6-[2-[(1E,3E,5E)-5-[3,6-bis(2-methoxyethyl)-1-methyl-8-sulfo-1-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid is COCCc1cc(S(=O)(=O)O)cc2c3c(ccc12)N(CCOC)/C(=C/C=C/C=C/C1=[N+](CCCCCC(=O)O)c2ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c2C1(C)C)C3(C)CCCS(=O)(=O)O.

What is the InChIKey of 6-[2-[(1E,3E,5E)-5-[3,6-bis(2-methoxyethyl)-1-methyl-8-sulfo-1-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid?

The InChIKey is CGCDQDJTQWVCDA-UHFFFAOYSA-O. The full InChI is InChI=1S/C47H56N2O16S4/c1-46(2)41(48(22-11-7-10-15-43(50)51)38-19-17-35-37(44(38)46)29-33(68(58,59)60)30-40(35)69(61,62)63)13-8-6-9-14-42-47(3,21-12-26-66(52,53)54)45-36-28-32(67(55,56)57)27-31(20-24-64-4)34(36)16-18-39(45)49(42)23-25-65-5/h6,8-9,13-14,16-19,27-30H,7,10-12,15,20-26H2,1-5H3,(H4-,50,51,52,53,54,55,56,57,58,59,60,61,62,63)/p+1.

What are the key properties of 6-[2-[(1E,3E,5E)-5-[3,6-bis(2-methoxyethyl)-1-methyl-8-sulfo-1-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid?

6-[2-[(1E,3E,5E)-5-[3,6-bis(2-methoxyethyl)-1-methyl-8-sulfo-1-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid has a molecular weight of 1034.24 g/mol, XLogP of 7.03, 22 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[(1E,3E,5E)-5-[3,6-bis(2-methoxyethyl)-1-methyl-8-sulfo-1-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid is sourced from PubChem (CID 89412607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).