1,2-dimethyl-1-(sulfomethyl)-3-(3-sulfopropyl)benzo[e]indol-3-ium-6,8-disulfonic acid

C18H22NO12S4+ — CID 175630078

About 1,2-dimethyl-1-(sulfomethyl)-3-(3-sulfopropyl)benzo[e]indol-3-ium-6,8-disulfonic acid

1,2-dimethyl-1-(sulfomethyl)-3-(3-sulfopropyl)benzo[e]indol-3-ium-6,8-disulfonic acid (PubChem CID 175630078) has the molecular formula C18H22NO12S4+ and a molecular weight of 572.64 g/mol. Its IUPAC name is 1,2-dimethyl-1-(sulfomethyl)-3-(3-sulfopropyl)benzo[e]indol-3-ium-6,8-disulfonic acid.

Molecular Properties

• Compound Name: 1,2-dimethyl-1-(sulfomethyl)-3-(3-sulfopropyl)benzo[e]indol-3-ium-6,8-disulfonic acid
• PubChem CID: 175630078
• Molecular Formula: C18H22NO12S4+
• Molecular Weight: 572.64 g/mol
• Exact Mass: 572.00
• IUPAC Name: 1,2-dimethyl-1-(sulfomethyl)-3-(3-sulfopropyl)benzo[e]indol-3-ium-6,8-disulfonic acid
• SMILES: CC1=[N+](CCCS(=O)(=O)O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)cc3c2C1(C)CS(=O)(=O)O
• InChI: InChI=1S/C18H21NO12S4/c1-11-18(2,10-33(23,24)25)17-14-8-12(34(26,27)28)9-16(35(29,30)31)13(14)4-5-15(17)19(11)6-3-7-32(20,21)22/h4-5,8-9H,3,6-7,10H2,1-2H3,(H3-,20,21,22,23,24,25,26,27,28,29,30,31)/p+1
• InChIKey: LZJKPMNARDQKKP-UHFFFAOYSA-O
• XLogP: 0.88
• TPSA: 220.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.64
LogP ≤ 5	0.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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 1,2-dimethyl-1-(sulfomethyl)-3-(3-sulfopropyl)benzo[e]indol-3-ium-6,8-disulfonic acid?

The IUPAC name of 1,2-dimethyl-1-(sulfomethyl)-3-(3-sulfopropyl)benzo[e]indol-3-ium-6,8-disulfonic acid (CID 175630078) is 1,2-dimethyl-1-(sulfomethyl)-3-(3-sulfopropyl)benzo[e]indol-3-ium-6,8-disulfonic acid.

What is the SMILES notation for 1,2-dimethyl-1-(sulfomethyl)-3-(3-sulfopropyl)benzo[e]indol-3-ium-6,8-disulfonic acid?

The canonical SMILES for 1,2-dimethyl-1-(sulfomethyl)-3-(3-sulfopropyl)benzo[e]indol-3-ium-6,8-disulfonic acid is CC1=[N+](CCCS(=O)(=O)O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)cc3c2C1(C)CS(=O)(=O)O.

What is the InChIKey of 1,2-dimethyl-1-(sulfomethyl)-3-(3-sulfopropyl)benzo[e]indol-3-ium-6,8-disulfonic acid?

The InChIKey is LZJKPMNARDQKKP-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H21NO12S4/c1-11-18(2,10-33(23,24)25)17-14-8-12(34(26,27)28)9-16(35(29,30)31)13(14)4-5-15(17)19(11)6-3-7-32(20,21)22/h4-5,8-9H,3,6-7,10H2,1-2H3,(H3-,20,21,22,23,24,25,26,27,28,29,30,31)/p+1.

What are the key properties of 1,2-dimethyl-1-(sulfomethyl)-3-(3-sulfopropyl)benzo[e]indol-3-ium-6,8-disulfonic acid?

1,2-dimethyl-1-(sulfomethyl)-3-(3-sulfopropyl)benzo[e]indol-3-ium-6,8-disulfonic acid has a molecular weight of 572.64 g/mol, XLogP of 0.88, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2-dimethyl-1-(sulfomethyl)-3-(3-sulfopropyl)benzo[e]indol-3-ium-6,8-disulfonic acid is sourced from PubChem (CID 175630078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).