10-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]-3-propan-2-yldeca-4,6,8-triene-1-sulfonic acid;hydrate

C31H43NO7S2 — CID 174186307

About 10-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]-3-propan-2-yldeca-4,6,8-triene-1-sulfonic acid;hydrate

10-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]-3-propan-2-yldeca-4,6,8-triene-1-sulfonic acid;hydrate (PubChem CID 174186307) has the molecular formula C31H43NO7S2 and a molecular weight of 605.82 g/mol. Its IUPAC name is 10-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]-3-propan-2-yldeca-4,6,8-triene-1-sulfonic acid;hydrate.

Molecular Properties

• Compound Name: 10-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]-3-propan-2-yldeca-4,6,8-triene-1-sulfonic acid;hydrate
• PubChem CID: 174186307
• Molecular Formula: C31H43NO7S2
• Molecular Weight: 605.82 g/mol
• Exact Mass: 605.25
• IUPAC Name: 10-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]-3-propan-2-yldeca-4,6,8-triene-1-sulfonic acid;hydrate
• SMILES: CC(C)C(C=CC=CC=CC=C1N(CCCCS(=O)(=O)O)c2ccc3ccccc3c2C1(C)C)CCS(=O)(=O)O.O
• InChI: InChI=1S/C31H41NO6S2.H2O/c1-24(2)25(20-23-40(36,37)38)14-8-6-5-7-9-17-29-31(3,4)30-27-16-11-10-15-26(27)18-19-28(30)32(29)21-12-13-22-39(33,34)35;/h5-11,14-19,24-25H,12-13,20-23H2,1-4H3,(H,33,34,35)(H,36,37,38);1H2
• InChIKey: RYVVKKJXLZQFGI-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 143.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.82
LogP ≤ 5	5.88
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]-3-propan-2-yldeca-4,6,8-triene-1-sulfonic acid;hydrate?

The IUPAC name of 10-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]-3-propan-2-yldeca-4,6,8-triene-1-sulfonic acid;hydrate (CID 174186307) is 10-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]-3-propan-2-yldeca-4,6,8-triene-1-sulfonic acid;hydrate.

What is the SMILES notation for 10-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]-3-propan-2-yldeca-4,6,8-triene-1-sulfonic acid;hydrate?

The canonical SMILES for 10-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]-3-propan-2-yldeca-4,6,8-triene-1-sulfonic acid;hydrate is CC(C)C(C=CC=CC=CC=C1N(CCCCS(=O)(=O)O)c2ccc3ccccc3c2C1(C)C)CCS(=O)(=O)O.O.

What is the InChIKey of 10-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]-3-propan-2-yldeca-4,6,8-triene-1-sulfonic acid;hydrate?

The InChIKey is RYVVKKJXLZQFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41NO6S2.H2O/c1-24(2)25(20-23-40(36,37)38)14-8-6-5-7-9-17-29-31(3,4)30-27-16-11-10-15-26(27)18-19-28(30)32(29)21-12-13-22-39(33,34)35;/h5-11,14-19,24-25H,12-13,20-23H2,1-4H3,(H,33,34,35)(H,36,37,38);1H2.

What are the key properties of 10-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]-3-propan-2-yldeca-4,6,8-triene-1-sulfonic acid;hydrate?

10-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]-3-propan-2-yldeca-4,6,8-triene-1-sulfonic acid;hydrate has a molecular weight of 605.82 g/mol, XLogP of 5.88, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]-3-propan-2-yldeca-4,6,8-triene-1-sulfonic acid;hydrate is sourced from PubChem (CID 174186307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).