4-[2-[7-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid

C35H45N2O6S2+ — CID 4090077

About 4-[2-[7-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid

4-[2-[7-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid (PubChem CID 4090077) has the molecular formula C35H45N2O6S2+ and a molecular weight of 653.89 g/mol. Its IUPAC name is 4-[2-[7-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid.

Molecular Properties

• Compound Name: 4-[2-[7-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
• PubChem CID: 4090077
• Molecular Formula: C35H45N2O6S2+
• Molecular Weight: 653.89 g/mol
• Exact Mass: 653.27
• IUPAC Name: 4-[2-[7-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
• SMILES: CC1(C)C(=CC=CC=CC=CC2=[N+](CCCCS(=O)(=O)O)c3ccccc3C2(C)C)N(CCCCS(=O)(=O)O)c2ccccc21
• InChI: InChI=1S/C35H44N2O6S2/c1-34(2)28-18-10-12-20-30(28)36(24-14-16-26-44(38,39)40)32(34)22-8-6-5-7-9-23-33-35(3,4)29-19-11-13-21-31(29)37(33)25-15-17-27-45(41,42)43/h5-13,18-23H,14-17,24-27H2,1-4H3,(H-,38,39,40,41,42,43)/p+1
• InChIKey: VTQMGOURUMBBCW-UHFFFAOYSA-O
• XLogP: 6.75
• TPSA: 114.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.89
LogP ≤ 5	6.75
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-[7-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid?

The IUPAC name of 4-[2-[7-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid (CID 4090077) is 4-[2-[7-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid.

What is the SMILES notation for 4-[2-[7-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid?

The canonical SMILES for 4-[2-[7-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid is CC1(C)C(=CC=CC=CC=CC2=[N+](CCCCS(=O)(=O)O)c3ccccc3C2(C)C)N(CCCCS(=O)(=O)O)c2ccccc21.

What is the InChIKey of 4-[2-[7-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid?

The InChIKey is VTQMGOURUMBBCW-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H44N2O6S2/c1-34(2)28-18-10-12-20-30(28)36(24-14-16-26-44(38,39)40)32(34)22-8-6-5-7-9-23-33-35(3,4)29-19-11-13-21-31(29)37(33)25-15-17-27-45(41,42)43/h5-13,18-23H,14-17,24-27H2,1-4H3,(H-,38,39,40,41,42,43)/p+1.

What are the key properties of 4-[2-[7-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid?

4-[2-[7-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid has a molecular weight of 653.89 g/mol, XLogP of 6.75, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[7-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid is sourced from PubChem (CID 4090077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).