4-[2-[5-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3,3,5-trimethylindol-1-yl]butane-1-sulfonic acid

C38H47N2O6S2+ — CID 59086639

About 4-[2-[5-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3,3,5-trimethylindol-1-yl]butane-1-sulfonic acid

4-[2-[5-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3,3,5-trimethylindol-1-yl]butane-1-sulfonic acid (PubChem CID 59086639) has the molecular formula C38H47N2O6S2+ and a molecular weight of 691.94 g/mol. Its IUPAC name is 4-[2-[5-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3,3,5-trimethylindol-1-yl]butane-1-sulfonic acid.

Molecular Properties

• Compound Name: 4-[2-[5-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3,3,5-trimethylindol-1-yl]butane-1-sulfonic acid
• PubChem CID: 59086639
• Molecular Formula: C38H47N2O6S2+
• Molecular Weight: 691.94 g/mol
• Exact Mass: 691.29
• IUPAC Name: 4-[2-[5-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3,3,5-trimethylindol-1-yl]butane-1-sulfonic acid
• SMILES: Cc1ccc2c(c1)C(C)(C)C(=CC=CC=CC1=[N+](CCCCS(=O)(=O)O)c3ccc4ccccc4c3C1(C)C)N2CCCCS(=O)(=O)O
• InChI: InChI=1S/C38H46N2O6S2/c1-28-19-21-32-31(27-28)37(2,3)34(39(32)23-11-13-25-47(41,42)43)17-7-6-8-18-35-38(4,5)36-30-16-10-9-15-29(30)20-22-33(36)40(35)24-12-14-26-48(44,45)46/h6-10,15-22,27H,11-14,23-26H2,1-5H3,(H-,41,42,43,44,45,46)/p+1
• InChIKey: DDPDCMGKSYKPPX-UHFFFAOYSA-O
• XLogP: 7.65
• TPSA: 114.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.94
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 4-[2-[5-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3,3,5-trimethylindol-1-yl]butane-1-sulfonic acid?

The IUPAC name of 4-[2-[5-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3,3,5-trimethylindol-1-yl]butane-1-sulfonic acid (CID 59086639) is 4-[2-[5-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3,3,5-trimethylindol-1-yl]butane-1-sulfonic acid.

What is the SMILES notation for 4-[2-[5-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3,3,5-trimethylindol-1-yl]butane-1-sulfonic acid?

The canonical SMILES for 4-[2-[5-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3,3,5-trimethylindol-1-yl]butane-1-sulfonic acid is Cc1ccc2c(c1)C(C)(C)C(=CC=CC=CC1=[N+](CCCCS(=O)(=O)O)c3ccc4ccccc4c3C1(C)C)N2CCCCS(=O)(=O)O.

What is the InChIKey of 4-[2-[5-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3,3,5-trimethylindol-1-yl]butane-1-sulfonic acid?

The InChIKey is DDPDCMGKSYKPPX-UHFFFAOYSA-O. The full InChI is InChI=1S/C38H46N2O6S2/c1-28-19-21-32-31(27-28)37(2,3)34(39(32)23-11-13-25-47(41,42)43)17-7-6-8-18-35-38(4,5)36-30-16-10-9-15-29(30)20-22-33(36)40(35)24-12-14-26-48(44,45)46/h6-10,15-22,27H,11-14,23-26H2,1-5H3,(H-,41,42,43,44,45,46)/p+1.

What are the key properties of 4-[2-[5-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3,3,5-trimethylindol-1-yl]butane-1-sulfonic acid?

4-[2-[5-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3,3,5-trimethylindol-1-yl]butane-1-sulfonic acid has a molecular weight of 691.94 g/mol, XLogP of 7.65, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[5-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3,3,5-trimethylindol-1-yl]butane-1-sulfonic acid is sourced from PubChem (CID 59086639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).