benzenesulfonyl-[1-[3-(4-carbamimidoylphenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]-ethoxycarbonyl-methylazanium

C29H33N4O5S+ — CID 54523027

About benzenesulfonyl-[1-[3-(4-carbamimidoylphenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]-ethoxycarbonyl-methylazanium

benzenesulfonyl-[1-[3-(4-carbamimidoylphenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]-ethoxycarbonyl-methylazanium (PubChem CID 54523027) has the molecular formula C29H33N4O5S+ and a molecular weight of 549.67 g/mol. Its IUPAC name is benzenesulfonyl-[1-[3-(4-carbamimidoylphenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]-ethoxycarbonyl-methylazanium.

Molecular Properties

• Compound Name: benzenesulfonyl-[1-[3-(4-carbamimidoylphenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]-ethoxycarbonyl-methylazanium
• PubChem CID: 54523027
• Molecular Formula: C29H33N4O5S+
• Molecular Weight: 549.67 g/mol
• Exact Mass: 549.22
• IUPAC Name: benzenesulfonyl-[1-[3-(4-carbamimidoylphenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]-ethoxycarbonyl-methylazanium
• SMILES: [H]/N=C(\N)c1ccc(CCC(=O)N2CCCc3cc([N+](C)(C(=O)OCC)S(=O)(=O)c4ccccc4)ccc32)cc1
• InChI: InChI=1S/C29H33N4O5S/c1-3-38-29(35)33(2,39(36,37)25-9-5-4-6-10-25)24-16-17-26-23(20-24)8-7-19-32(26)27(34)18-13-21-11-14-22(15-12-21)28(30)31/h4-6,9-12,14-17,20H,3,7-8,13,18-19H2,1-2H3,(H3,30,31)/q+1
• InChIKey: GJCIPQSBALPUNH-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 130.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.67
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzenesulfonyl-[1-[3-(4-carbamimidoylphenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]-ethoxycarbonyl-methylazanium?

The IUPAC name of benzenesulfonyl-[1-[3-(4-carbamimidoylphenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]-ethoxycarbonyl-methylazanium (CID 54523027) is benzenesulfonyl-[1-[3-(4-carbamimidoylphenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]-ethoxycarbonyl-methylazanium.

What is the SMILES notation for benzenesulfonyl-[1-[3-(4-carbamimidoylphenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]-ethoxycarbonyl-methylazanium?

The canonical SMILES for benzenesulfonyl-[1-[3-(4-carbamimidoylphenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]-ethoxycarbonyl-methylazanium is [H]/N=C(\N)c1ccc(CCC(=O)N2CCCc3cc([N+](C)(C(=O)OCC)S(=O)(=O)c4ccccc4)ccc32)cc1.

What is the InChIKey of benzenesulfonyl-[1-[3-(4-carbamimidoylphenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]-ethoxycarbonyl-methylazanium?

The InChIKey is GJCIPQSBALPUNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N4O5S/c1-3-38-29(35)33(2,39(36,37)25-9-5-4-6-10-25)24-16-17-26-23(20-24)8-7-19-32(26)27(34)18-13-21-11-14-22(15-12-21)28(30)31/h4-6,9-12,14-17,20H,3,7-8,13,18-19H2,1-2H3,(H3,30,31)/q+1.

What are the key properties of benzenesulfonyl-[1-[3-(4-carbamimidoylphenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]-ethoxycarbonyl-methylazanium?

benzenesulfonyl-[1-[3-(4-carbamimidoylphenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]-ethoxycarbonyl-methylazanium has a molecular weight of 549.67 g/mol, XLogP of 4.37, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzenesulfonyl-[1-[3-(4-carbamimidoylphenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]-ethoxycarbonyl-methylazanium is sourced from PubChem (CID 54523027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).