2-[(1E,3E,5E)-5-[2,3,3,4,8,8-hexamethyl-6-(3-sulfopropyl)pyrrolo[2,3-g]indol-7-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-8-sulfonic acid

C41H50N3O9S3+ — CID 157064037

About 2-[(1E,3E,5E)-5-[2,3,3,4,8,8-hexamethyl-6-(3-sulfopropyl)pyrrolo[2,3-g]indol-7-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-8-sulfonic acid

2-[(1E,3E,5E)-5-[2,3,3,4,8,8-hexamethyl-6-(3-sulfopropyl)pyrrolo[2,3-g]indol-7-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-8-sulfonic acid (PubChem CID 157064037) has the molecular formula C41H50N3O9S3+ and a molecular weight of 825.06 g/mol. Its IUPAC name is 2-[(1E,3E,5E)-5-[2,3,3,4,8,8-hexamethyl-6-(3-sulfopropyl)pyrrolo[2,3-g]indol-7-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-8-sulfonic acid.

Molecular Properties

• Compound Name: 2-[(1E,3E,5E)-5-[2,3,3,4,8,8-hexamethyl-6-(3-sulfopropyl)pyrrolo[2,3-g]indol-7-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-8-sulfonic acid
• PubChem CID: 157064037
• Molecular Formula: C41H50N3O9S3+
• Molecular Weight: 825.06 g/mol
• Exact Mass: 824.27
• IUPAC Name: 2-[(1E,3E,5E)-5-[2,3,3,4,8,8-hexamethyl-6-(3-sulfopropyl)pyrrolo[2,3-g]indol-7-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-8-sulfonic acid
• SMILES: CC1=Nc2c(c(C)cc3c2C(C)(C)/C(=C\C=C\C=C\C2=[N+](CCCS(=O)(=O)O)c4ccc5ccc(S(=O)(=O)O)cc5c4C2(C)C)N3CCCS(=O)(=O)O)C1(C)C
• InChI: InChI=1S/C41H49N3O9S3/c1-26-24-32-37(38-35(26)39(3,4)27(2)42-38)41(7,8)34(44(32)21-13-23-55(48,49)50)15-11-9-10-14-33-40(5,6)36-30-25-29(56(51,52)53)18-16-28(30)17-19-31(36)43(33)20-12-22-54(45,46)47/h9-11,14-19,24-25H,12-13,20-23H2,1-8H3,(H2-,45,46,47,48,49,50,51,52,53)/p+1
• InChIKey: VNMYQRHFFCTJSO-UHFFFAOYSA-O
• XLogP: 7.50
• TPSA: 181.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.06
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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 2-[(1E,3E,5E)-5-[2,3,3,4,8,8-hexamethyl-6-(3-sulfopropyl)pyrrolo[2,3-g]indol-7-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-8-sulfonic acid?

The IUPAC name of 2-[(1E,3E,5E)-5-[2,3,3,4,8,8-hexamethyl-6-(3-sulfopropyl)pyrrolo[2,3-g]indol-7-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-8-sulfonic acid (CID 157064037) is 2-[(1E,3E,5E)-5-[2,3,3,4,8,8-hexamethyl-6-(3-sulfopropyl)pyrrolo[2,3-g]indol-7-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-8-sulfonic acid.

What is the SMILES notation for 2-[(1E,3E,5E)-5-[2,3,3,4,8,8-hexamethyl-6-(3-sulfopropyl)pyrrolo[2,3-g]indol-7-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-8-sulfonic acid?

The canonical SMILES for 2-[(1E,3E,5E)-5-[2,3,3,4,8,8-hexamethyl-6-(3-sulfopropyl)pyrrolo[2,3-g]indol-7-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-8-sulfonic acid is CC1=Nc2c(c(C)cc3c2C(C)(C)/C(=C\C=C\C=C\C2=[N+](CCCS(=O)(=O)O)c4ccc5ccc(S(=O)(=O)O)cc5c4C2(C)C)N3CCCS(=O)(=O)O)C1(C)C.

What is the InChIKey of 2-[(1E,3E,5E)-5-[2,3,3,4,8,8-hexamethyl-6-(3-sulfopropyl)pyrrolo[2,3-g]indol-7-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-8-sulfonic acid?

The InChIKey is VNMYQRHFFCTJSO-UHFFFAOYSA-O. The full InChI is InChI=1S/C41H49N3O9S3/c1-26-24-32-37(38-35(26)39(3,4)27(2)42-38)41(7,8)34(44(32)21-13-23-55(48,49)50)15-11-9-10-14-33-40(5,6)36-30-25-29(56(51,52)53)18-16-28(30)17-19-31(36)43(33)20-12-22-54(45,46)47/h9-11,14-19,24-25H,12-13,20-23H2,1-8H3,(H2-,45,46,47,48,49,50,51,52,53)/p+1.

What are the key properties of 2-[(1E,3E,5E)-5-[2,3,3,4,8,8-hexamethyl-6-(3-sulfopropyl)pyrrolo[2,3-g]indol-7-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-8-sulfonic acid?

2-[(1E,3E,5E)-5-[2,3,3,4,8,8-hexamethyl-6-(3-sulfopropyl)pyrrolo[2,3-g]indol-7-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-8-sulfonic acid has a molecular weight of 825.06 g/mol, XLogP of 7.50, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1E,3E,5E)-5-[2,3,3,4,8,8-hexamethyl-6-(3-sulfopropyl)pyrrolo[2,3-g]indol-7-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-8-sulfonic acid is sourced from PubChem (CID 157064037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).