[2-[5-[1,1-dimethyl-3-(sulfonatomethyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]methanesulfonate

C35H33N2O6S2- — CID 58648831

About [2-[5-[1,1-dimethyl-3-(sulfonatomethyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]methanesulfonate

[2-[5-[1,1-dimethyl-3-(sulfonatomethyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]methanesulfonate (PubChem CID 58648831) has the molecular formula C35H33N2O6S2- and a molecular weight of 641.79 g/mol. Its IUPAC name is [2-[5-[1,1-dimethyl-3-(sulfonatomethyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]methanesulfonate.

Molecular Properties

• Compound Name: [2-[5-[1,1-dimethyl-3-(sulfonatomethyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]methanesulfonate
• PubChem CID: 58648831
• Molecular Formula: C35H33N2O6S2-
• Molecular Weight: 641.79 g/mol
• Exact Mass: 641.18
• IUPAC Name: [2-[5-[1,1-dimethyl-3-(sulfonatomethyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]methanesulfonate
• SMILES: CC1(C)C(=CC=CC=CC2=[N+](CS(=O)(=O)[O-])c3ccc4ccccc4c3C2(C)C)N(CS(=O)(=O)[O-])c2ccc3ccccc3c21
• InChI: InChI=1S/C35H34N2O6S2/c1-34(2)30(36(22-44(38,39)40)28-20-18-24-12-8-10-14-26(24)32(28)34)16-6-5-7-17-31-35(3,4)33-27-15-11-9-13-25(27)19-21-29(33)37(31)23-45(41,42)43/h5-21H,22-23H2,1-4H3,(H-,38,39,40,41,42,43)/p-1
• InChIKey: IAEPIFQMHBBKKI-UHFFFAOYSA-M
• XLogP: 6.17
• TPSA: 120.65 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.79
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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 [2-[5-[1,1-dimethyl-3-(sulfonatomethyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]methanesulfonate?

The IUPAC name of [2-[5-[1,1-dimethyl-3-(sulfonatomethyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]methanesulfonate (CID 58648831) is [2-[5-[1,1-dimethyl-3-(sulfonatomethyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]methanesulfonate.

What is the SMILES notation for [2-[5-[1,1-dimethyl-3-(sulfonatomethyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]methanesulfonate?

The canonical SMILES for [2-[5-[1,1-dimethyl-3-(sulfonatomethyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]methanesulfonate is CC1(C)C(=CC=CC=CC2=[N+](CS(=O)(=O)[O-])c3ccc4ccccc4c3C2(C)C)N(CS(=O)(=O)[O-])c2ccc3ccccc3c21.

What is the InChIKey of [2-[5-[1,1-dimethyl-3-(sulfonatomethyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]methanesulfonate?

The InChIKey is IAEPIFQMHBBKKI-UHFFFAOYSA-M. The full InChI is InChI=1S/C35H34N2O6S2/c1-34(2)30(36(22-44(38,39)40)28-20-18-24-12-8-10-14-26(24)32(28)34)16-6-5-7-17-31-35(3,4)33-27-15-11-9-13-25(27)19-21-29(33)37(31)23-45(41,42)43/h5-21H,22-23H2,1-4H3,(H-,38,39,40,41,42,43)/p-1.

What are the key properties of [2-[5-[1,1-dimethyl-3-(sulfonatomethyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]methanesulfonate?

[2-[5-[1,1-dimethyl-3-(sulfonatomethyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]methanesulfonate has a molecular weight of 641.79 g/mol, XLogP of 6.17, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[5-[1,1-dimethyl-3-(sulfonatomethyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]methanesulfonate is sourced from PubChem (CID 58648831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).