[2-[3-chloro-5-[1,1-dimethyl-3-(sulfomethyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]methanesulfonic acid

C35H34ClN2O6S2+ — CID 58648783

About [2-[3-chloro-5-[1,1-dimethyl-3-(sulfomethyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]methanesulfonic acid

[2-[3-chloro-5-[1,1-dimethyl-3-(sulfomethyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]methanesulfonic acid (PubChem CID 58648783) has the molecular formula C35H34ClN2O6S2+ and a molecular weight of 678.25 g/mol. Its IUPAC name is [2-[3-chloro-5-[1,1-dimethyl-3-(sulfomethyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]methanesulfonic acid.

Molecular Properties

• Compound Name: [2-[3-chloro-5-[1,1-dimethyl-3-(sulfomethyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]methanesulfonic acid
• PubChem CID: 58648783
• Molecular Formula: C35H34ClN2O6S2+
• Molecular Weight: 678.25 g/mol
• Exact Mass: 677.15
• IUPAC Name: [2-[3-chloro-5-[1,1-dimethyl-3-(sulfomethyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]methanesulfonic acid
• SMILES: CC1(C)C(=CC=C(Cl)C=CC2=[N+](CS(=O)(=O)O)c3ccc4ccccc4c3C2(C)C)N(CS(=O)(=O)O)c2ccc3ccccc3c21
• InChI: InChI=1S/C35H33ClN2O6S2/c1-34(2)30(37(21-45(39,40)41)28-17-13-23-9-5-7-11-26(23)32(28)34)19-15-25(36)16-20-31-35(3,4)33-27-12-8-6-10-24(27)14-18-29(33)38(31)22-46(42,43)44/h5-20H,21-22H2,1-4H3,(H-,39,40,41,42,43,44)/p+1
• InChIKey: SRDUUISUGVMFQS-UHFFFAOYSA-O
• XLogP: 7.42
• TPSA: 114.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.25
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[3-chloro-5-[1,1-dimethyl-3-(sulfomethyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]methanesulfonic acid?

The IUPAC name of [2-[3-chloro-5-[1,1-dimethyl-3-(sulfomethyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]methanesulfonic acid (CID 58648783) is [2-[3-chloro-5-[1,1-dimethyl-3-(sulfomethyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]methanesulfonic acid.

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

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

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

The InChIKey is SRDUUISUGVMFQS-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H33ClN2O6S2/c1-34(2)30(37(21-45(39,40)41)28-17-13-23-9-5-7-11-26(23)32(28)34)19-15-25(36)16-20-31-35(3,4)33-27-12-8-6-10-24(27)14-18-29(33)38(31)22-46(42,43)44/h5-20H,21-22H2,1-4H3,(H-,39,40,41,42,43,44)/p+1.

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

[2-[3-chloro-5-[1,1-dimethyl-3-(sulfomethyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]methanesulfonic acid has a molecular weight of 678.25 g/mol, XLogP of 7.42, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-chloro-5-[1,1-dimethyl-3-(sulfomethyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]methanesulfonic acid is sourced from PubChem (CID 58648783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).