6-[(2E)-1,1-dimethyl-8-sulfo-2-[(2E,4E)-5-(1,1,3-trimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]hexanoic acid

C40H43N2O11S3+ — CID 171765040

About 6-[(2E)-1,1-dimethyl-8-sulfo-2-[(2E,4E)-5-(1,1,3-trimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]hexanoic acid

6-[(2E)-1,1-dimethyl-8-sulfo-2-[(2E,4E)-5-(1,1,3-trimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]hexanoic acid (PubChem CID 171765040) has the molecular formula C40H43N2O11S3+ and a molecular weight of 823.99 g/mol. Its IUPAC name is 6-[(2E)-1,1-dimethyl-8-sulfo-2-[(2E,4E)-5-(1,1,3-trimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[(2E)-1,1-dimethyl-8-sulfo-2-[(2E,4E)-5-(1,1,3-trimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]hexanoic acid
• PubChem CID: 171765040
• Molecular Formula: C40H43N2O11S3+
• Molecular Weight: 823.99 g/mol
• Exact Mass: 823.20
• IUPAC Name: 6-[(2E)-1,1-dimethyl-8-sulfo-2-[(2E,4E)-5-(1,1,3-trimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]hexanoic acid
• SMILES: C[N+]1=C(/C=C/C=C/C=C2/N(CCCCCC(=O)O)c3ccc4ccc(S(=O)(=O)O)cc4c3C2(C)C)C(C)(C)c2c1ccc1c(S(=O)(=O)O)cc(S(=O)(=O)O)cc21
• InChI: InChI=1S/C40H42N2O11S3/c1-39(2)34(41(5)31-20-18-28-30(38(31)39)23-27(55(48,49)50)24-33(28)56(51,52)53)12-8-6-9-13-35-40(3,4)37-29-22-26(54(45,46)47)17-15-25(29)16-19-32(37)42(35)21-11-7-10-14-36(43)44/h6,8-9,12-13,15-20,22-24H,7,10-11,14,21H2,1-5H3,(H3-,43,44,45,46,47,48,49,50,51,52,53)/p+1
• InChIKey: FDQOJQSXOLWNQM-UHFFFAOYSA-O
• XLogP: 7.18
• TPSA: 206.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.99
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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-[(2E)-1,1-dimethyl-8-sulfo-2-[(2E,4E)-5-(1,1,3-trimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]hexanoic acid?

The IUPAC name of 6-[(2E)-1,1-dimethyl-8-sulfo-2-[(2E,4E)-5-(1,1,3-trimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]hexanoic acid (CID 171765040) is 6-[(2E)-1,1-dimethyl-8-sulfo-2-[(2E,4E)-5-(1,1,3-trimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]hexanoic acid.

What is the SMILES notation for 6-[(2E)-1,1-dimethyl-8-sulfo-2-[(2E,4E)-5-(1,1,3-trimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]hexanoic acid?

The canonical SMILES for 6-[(2E)-1,1-dimethyl-8-sulfo-2-[(2E,4E)-5-(1,1,3-trimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]hexanoic acid is C[N+]1=C(/C=C/C=C/C=C2/N(CCCCCC(=O)O)c3ccc4ccc(S(=O)(=O)O)cc4c3C2(C)C)C(C)(C)c2c1ccc1c(S(=O)(=O)O)cc(S(=O)(=O)O)cc21.

What is the InChIKey of 6-[(2E)-1,1-dimethyl-8-sulfo-2-[(2E,4E)-5-(1,1,3-trimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]hexanoic acid?

The InChIKey is FDQOJQSXOLWNQM-UHFFFAOYSA-O. The full InChI is InChI=1S/C40H42N2O11S3/c1-39(2)34(41(5)31-20-18-28-30(38(31)39)23-27(55(48,49)50)24-33(28)56(51,52)53)12-8-6-9-13-35-40(3,4)37-29-22-26(54(45,46)47)17-15-25(29)16-19-32(37)42(35)21-11-7-10-14-36(43)44/h6,8-9,12-13,15-20,22-24H,7,10-11,14,21H2,1-5H3,(H3-,43,44,45,46,47,48,49,50,51,52,53)/p+1.

What are the key properties of 6-[(2E)-1,1-dimethyl-8-sulfo-2-[(2E,4E)-5-(1,1,3-trimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]hexanoic acid?

6-[(2E)-1,1-dimethyl-8-sulfo-2-[(2E,4E)-5-(1,1,3-trimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]hexanoic acid has a molecular weight of 823.99 g/mol, XLogP of 7.18, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2E)-1,1-dimethyl-8-sulfo-2-[(2E,4E)-5-(1,1,3-trimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]hexanoic acid is sourced from PubChem (CID 171765040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).