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

C36H47N2O6S2+ — CID 20611931

About 4-[2-[7-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]-4-methylhepta-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]-4-methylhepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid (PubChem CID 20611931) has the molecular formula C36H47N2O6S2+ and a molecular weight of 667.91 g/mol. Its IUPAC name is 4-[2-[7-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]-4-methylhepta-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]-4-methylhepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
• PubChem CID: 20611931
• Molecular Formula: C36H47N2O6S2+
• Molecular Weight: 667.91 g/mol
• Exact Mass: 667.29
• IUPAC Name: 4-[2-[7-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]-4-methylhepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
• SMILES: CC(C=CC=C1N(CCCCS(=O)(=O)O)c2ccccc2C1(C)C)=CC=CC1=[N+](CCCCS(=O)(=O)O)c2ccccc2C1(C)C
• InChI: InChI=1S/C36H46N2O6S2/c1-28(16-14-22-33-35(2,3)29-18-6-8-20-31(29)37(33)24-10-12-26-45(39,40)41)17-15-23-34-36(4,5)30-19-7-9-21-32(30)38(34)25-11-13-27-46(42,43)44/h6-9,14-23H,10-13,24-27H2,1-5H3,(H-,39,40,41,42,43,44)/p+1
• InChIKey: QFQKSYHIYHCTRS-UHFFFAOYSA-O
• XLogP: 7.14
• TPSA: 114.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.91
LogP ≤ 5	7.14
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]-4-methylhepta-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]-4-methylhepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid (CID 20611931) is 4-[2-[7-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]-4-methylhepta-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]-4-methylhepta-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]-4-methylhepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid is CC(C=CC=C1N(CCCCS(=O)(=O)O)c2ccccc2C1(C)C)=CC=CC1=[N+](CCCCS(=O)(=O)O)c2ccccc2C1(C)C.

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

The InChIKey is QFQKSYHIYHCTRS-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H46N2O6S2/c1-28(16-14-22-33-35(2,3)29-18-6-8-20-31(29)37(33)24-10-12-26-45(39,40)41)17-15-23-34-36(4,5)30-19-7-9-21-32(30)38(34)25-11-13-27-46(42,43)44/h6-9,14-23H,10-13,24-27H2,1-5H3,(H-,39,40,41,42,43,44)/p+1.

What are the key properties of 4-[2-[7-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]-4-methylhepta-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]-4-methylhepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid has a molecular weight of 667.91 g/mol, XLogP of 7.14, 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]-4-methylhepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid is sourced from PubChem (CID 20611931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).