[3-[2-azaniumylethyl(propyl)sulfamoyl]-1-oxo-1-[[1-oxo-1-(quinolin-1-ium-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]propan-2-yl]azanium

C27H35F3N6O4S+4 — CID 91490878

About [3-[2-azaniumylethyl(propyl)sulfamoyl]-1-oxo-1-[[1-oxo-1-(quinolin-1-ium-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]propan-2-yl]azanium

[3-[2-azaniumylethyl(propyl)sulfamoyl]-1-oxo-1-[[1-oxo-1-(quinolin-1-ium-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]propan-2-yl]azanium (PubChem CID 91490878) has the molecular formula C27H35F3N6O4S+4 and a molecular weight of 596.68 g/mol. Its IUPAC name is [3-[2-azaniumylethyl(propyl)sulfamoyl]-1-oxo-1-[[1-oxo-1-(quinolin-1-ium-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]propan-2-yl]azanium.

Molecular Properties

• Compound Name: [3-[2-azaniumylethyl(propyl)sulfamoyl]-1-oxo-1-[[1-oxo-1-(quinolin-1-ium-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]propan-2-yl]azanium
• PubChem CID: 91490878
• Molecular Formula: C27H35F3N6O4S+4
• Molecular Weight: 596.68 g/mol
• Exact Mass: 596.24
• IUPAC Name: [3-[2-azaniumylethyl(propyl)sulfamoyl]-1-oxo-1-[[1-oxo-1-(quinolin-1-ium-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]propan-2-yl]azanium
• SMILES: [CH2+]CCN(CC[NH3+])S(=O)(=O)CC([NH3+])C(=O)NC(Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1c[nH+]c2ccccc2c1
• InChI: InChI=1S/C27H31F3N6O4S/c1-2-12-36(13-11-31)41(39,40)17-22(32)25(37)35-24(14-18-7-9-20(10-8-18)27(28,29)30)26(38)34-21-15-19-5-3-4-6-23(19)33-16-21/h3-10,15-16,22,24H,1-2,11-14,17,31-32H2,(H-,34,35,37,38)/p+4
• InChIKey: KUOGNRXTUUJVQX-UHFFFAOYSA-R
• XLogP: 0.05
• TPSA: 165.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.68
LogP ≤ 5	0.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[2-azaniumylethyl(propyl)sulfamoyl]-1-oxo-1-[[1-oxo-1-(quinolin-1-ium-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]propan-2-yl]azanium?

The IUPAC name of [3-[2-azaniumylethyl(propyl)sulfamoyl]-1-oxo-1-[[1-oxo-1-(quinolin-1-ium-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]propan-2-yl]azanium (CID 91490878) is [3-[2-azaniumylethyl(propyl)sulfamoyl]-1-oxo-1-[[1-oxo-1-(quinolin-1-ium-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]propan-2-yl]azanium.

What is the SMILES notation for [3-[2-azaniumylethyl(propyl)sulfamoyl]-1-oxo-1-[[1-oxo-1-(quinolin-1-ium-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]propan-2-yl]azanium?

The canonical SMILES for [3-[2-azaniumylethyl(propyl)sulfamoyl]-1-oxo-1-[[1-oxo-1-(quinolin-1-ium-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]propan-2-yl]azanium is [CH2+]CCN(CC[NH3+])S(=O)(=O)CC([NH3+])C(=O)NC(Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1c[nH+]c2ccccc2c1.

What is the InChIKey of [3-[2-azaniumylethyl(propyl)sulfamoyl]-1-oxo-1-[[1-oxo-1-(quinolin-1-ium-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]propan-2-yl]azanium?

The InChIKey is KUOGNRXTUUJVQX-UHFFFAOYSA-R. The full InChI is InChI=1S/C27H31F3N6O4S/c1-2-12-36(13-11-31)41(39,40)17-22(32)25(37)35-24(14-18-7-9-20(10-8-18)27(28,29)30)26(38)34-21-15-19-5-3-4-6-23(19)33-16-21/h3-10,15-16,22,24H,1-2,11-14,17,31-32H2,(H-,34,35,37,38)/p+4.

What are the key properties of [3-[2-azaniumylethyl(propyl)sulfamoyl]-1-oxo-1-[[1-oxo-1-(quinolin-1-ium-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]propan-2-yl]azanium?

[3-[2-azaniumylethyl(propyl)sulfamoyl]-1-oxo-1-[[1-oxo-1-(quinolin-1-ium-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]propan-2-yl]azanium has a molecular weight of 596.68 g/mol, XLogP of 0.05, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-azaniumylethyl(propyl)sulfamoyl]-1-oxo-1-[[1-oxo-1-(quinolin-1-ium-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]propan-2-yl]azanium is sourced from PubChem (CID 91490878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).