4-[2-[3-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate

C39H44N2O6S2 — CID 161465398

About 4-[2-[3-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate

4-[2-[3-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate (PubChem CID 161465398) has the molecular formula C39H44N2O6S2 and a molecular weight of 700.92 g/mol. Its IUPAC name is 4-[2-[3-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate.

Molecular Properties

• Compound Name: 4-[2-[3-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate
• PubChem CID: 161465398
• Molecular Formula: C39H44N2O6S2
• Molecular Weight: 700.92 g/mol
• Exact Mass: 700.26
• IUPAC Name: 4-[2-[3-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate
• SMILES: CC1(C)C(=CC=CC2=[N+](CCCCS(=O)(=O)O)c3ccc4ccccc4c3C2(C)C)N(CCCCS(=O)(=O)[O-])c2ccc3ccccc3c21
• InChI: InChI=1S/C39H44N2O6S2/c1-38(2)34(40(24-9-11-26-48(42,43)44)32-22-20-28-14-5-7-16-30(28)36(32)38)18-13-19-35-39(3,4)37-31-17-8-6-15-29(31)21-23-33(37)41(35)25-10-12-27-49(45,46)47/h5-8,13-23H,9-12,24-27H2,1-4H3,(H-,42,43,44,45,46,47)
• InChIKey: WCIZUCMTRNTGPF-UHFFFAOYSA-N
• XLogP: 7.60
• TPSA: 117.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.92
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[3-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate?

The IUPAC name of 4-[2-[3-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate (CID 161465398) is 4-[2-[3-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate.

What is the SMILES notation for 4-[2-[3-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate?

The canonical SMILES for 4-[2-[3-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate is CC1(C)C(=CC=CC2=[N+](CCCCS(=O)(=O)O)c3ccc4ccccc4c3C2(C)C)N(CCCCS(=O)(=O)[O-])c2ccc3ccccc3c21.

What is the InChIKey of 4-[2-[3-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate?

The InChIKey is WCIZUCMTRNTGPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44N2O6S2/c1-38(2)34(40(24-9-11-26-48(42,43)44)32-22-20-28-14-5-7-16-30(28)36(32)38)18-13-19-35-39(3,4)37-31-17-8-6-15-29(31)21-23-33(37)41(35)25-10-12-27-49(45,46)47/h5-8,13-23H,9-12,24-27H2,1-4H3,(H-,42,43,44,45,46,47).

What are the key properties of 4-[2-[3-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate?

4-[2-[3-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate has a molecular weight of 700.92 g/mol, XLogP of 7.60, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[3-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate is sourced from PubChem (CID 161465398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).