3-[6-[3-carboxypropyl(methyl)sulfamoyl]-1,1,2-trimethylbenzo[e]indol-3-ium-3-yl]propane-1-sulfonate

C23H30N2O7S2 — CID 153438414

About 3-[6-[3-carboxypropyl(methyl)sulfamoyl]-1,1,2-trimethylbenzo[e]indol-3-ium-3-yl]propane-1-sulfonate

3-[6-[3-carboxypropyl(methyl)sulfamoyl]-1,1,2-trimethylbenzo[e]indol-3-ium-3-yl]propane-1-sulfonate (PubChem CID 153438414) has the molecular formula C23H30N2O7S2 and a molecular weight of 510.63 g/mol. Its IUPAC name is 3-[6-[3-carboxypropyl(methyl)sulfamoyl]-1,1,2-trimethylbenzo[e]indol-3-ium-3-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[6-[3-carboxypropyl(methyl)sulfamoyl]-1,1,2-trimethylbenzo[e]indol-3-ium-3-yl]propane-1-sulfonate
• PubChem CID: 153438414
• Molecular Formula: C23H30N2O7S2
• Molecular Weight: 510.63 g/mol
• Exact Mass: 510.15
• IUPAC Name: 3-[6-[3-carboxypropyl(methyl)sulfamoyl]-1,1,2-trimethylbenzo[e]indol-3-ium-3-yl]propane-1-sulfonate
• SMILES: CC1=[N+](CCCS(=O)(=O)[O-])c2ccc3c(S(=O)(=O)N(C)CCCC(=O)O)cccc3c2C1(C)C
• InChI: InChI=1S/C23H30N2O7S2/c1-16-23(2,3)22-18-8-5-9-20(34(31,32)24(4)13-6-10-21(26)27)17(18)11-12-19(22)25(16)14-7-15-33(28,29)30/h5,8-9,11-12H,6-7,10,13-15H2,1-4H3,(H-,26,27,28,29,30)
• InChIKey: UDDVRGQRJRMGSC-UHFFFAOYSA-N
• XLogP: 2.66
• TPSA: 134.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.63
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 3-[6-[3-carboxypropyl(methyl)sulfamoyl]-1,1,2-trimethylbenzo[e]indol-3-ium-3-yl]propane-1-sulfonate?

The IUPAC name of 3-[6-[3-carboxypropyl(methyl)sulfamoyl]-1,1,2-trimethylbenzo[e]indol-3-ium-3-yl]propane-1-sulfonate (CID 153438414) is 3-[6-[3-carboxypropyl(methyl)sulfamoyl]-1,1,2-trimethylbenzo[e]indol-3-ium-3-yl]propane-1-sulfonate.

What is the SMILES notation for 3-[6-[3-carboxypropyl(methyl)sulfamoyl]-1,1,2-trimethylbenzo[e]indol-3-ium-3-yl]propane-1-sulfonate?

The canonical SMILES for 3-[6-[3-carboxypropyl(methyl)sulfamoyl]-1,1,2-trimethylbenzo[e]indol-3-ium-3-yl]propane-1-sulfonate is CC1=[N+](CCCS(=O)(=O)[O-])c2ccc3c(S(=O)(=O)N(C)CCCC(=O)O)cccc3c2C1(C)C.

What is the InChIKey of 3-[6-[3-carboxypropyl(methyl)sulfamoyl]-1,1,2-trimethylbenzo[e]indol-3-ium-3-yl]propane-1-sulfonate?

The InChIKey is UDDVRGQRJRMGSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O7S2/c1-16-23(2,3)22-18-8-5-9-20(34(31,32)24(4)13-6-10-21(26)27)17(18)11-12-19(22)25(16)14-7-15-33(28,29)30/h5,8-9,11-12H,6-7,10,13-15H2,1-4H3,(H-,26,27,28,29,30).

What are the key properties of 3-[6-[3-carboxypropyl(methyl)sulfamoyl]-1,1,2-trimethylbenzo[e]indol-3-ium-3-yl]propane-1-sulfonate?

3-[6-[3-carboxypropyl(methyl)sulfamoyl]-1,1,2-trimethylbenzo[e]indol-3-ium-3-yl]propane-1-sulfonate has a molecular weight of 510.63 g/mol, XLogP of 2.66, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[3-carboxypropyl(methyl)sulfamoyl]-1,1,2-trimethylbenzo[e]indol-3-ium-3-yl]propane-1-sulfonate is sourced from PubChem (CID 153438414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).