benzenesulfonic acid;2-[[4-(2-chlorophenyl)-3-methoxycarbonyl-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]methoxy]ethylazanium

C28H34ClN2O7S+ — CID 158125511

About benzenesulfonic acid;2-[[4-(2-chlorophenyl)-3-methoxycarbonyl-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]methoxy]ethylazanium

benzenesulfonic acid;2-[[4-(2-chlorophenyl)-3-methoxycarbonyl-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]methoxy]ethylazanium (PubChem CID 158125511) has the molecular formula C28H34ClN2O7S+ and a molecular weight of 578.11 g/mol. Its IUPAC name is benzenesulfonic acid;2-[[4-(2-chlorophenyl)-3-methoxycarbonyl-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]methoxy]ethylazanium.

Molecular Properties

• Compound Name: benzenesulfonic acid;2-[[4-(2-chlorophenyl)-3-methoxycarbonyl-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]methoxy]ethylazanium
• PubChem CID: 158125511
• Molecular Formula: C28H34ClN2O7S+
• Molecular Weight: 578.11 g/mol
• Exact Mass: 577.18
• IUPAC Name: benzenesulfonic acid;2-[[4-(2-chlorophenyl)-3-methoxycarbonyl-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]methoxy]ethylazanium
• SMILES: COC(=O)C1=C(COCC[NH3+])NC2=C(C(=O)CC(C)(C)C2)C1c1ccccc1Cl.O=S(=O)(O)c1ccccc1
• InChI: InChI=1S/C22H27ClN2O4.C6H6O3S/c1-22(2)10-15-19(17(26)11-22)18(13-6-4-5-7-14(13)23)20(21(27)28-3)16(25-15)12-29-9-8-24;7-10(8,9)6-4-2-1-3-5-6/h4-7,18,25H,8-12,24H2,1-3H3;1-5H,(H,7,8,9)/p+1
• InChIKey: FSCUMHIIOYGAMF-UHFFFAOYSA-O
• XLogP: 3.29
• TPSA: 146.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.11
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzenesulfonic acid;2-[[4-(2-chlorophenyl)-3-methoxycarbonyl-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]methoxy]ethylazanium?

The IUPAC name of benzenesulfonic acid;2-[[4-(2-chlorophenyl)-3-methoxycarbonyl-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]methoxy]ethylazanium (CID 158125511) is benzenesulfonic acid;2-[[4-(2-chlorophenyl)-3-methoxycarbonyl-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]methoxy]ethylazanium.

What is the SMILES notation for benzenesulfonic acid;2-[[4-(2-chlorophenyl)-3-methoxycarbonyl-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]methoxy]ethylazanium?

The canonical SMILES for benzenesulfonic acid;2-[[4-(2-chlorophenyl)-3-methoxycarbonyl-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]methoxy]ethylazanium is COC(=O)C1=C(COCC[NH3+])NC2=C(C(=O)CC(C)(C)C2)C1c1ccccc1Cl.O=S(=O)(O)c1ccccc1.

What is the InChIKey of benzenesulfonic acid;2-[[4-(2-chlorophenyl)-3-methoxycarbonyl-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]methoxy]ethylazanium?

The InChIKey is FSCUMHIIOYGAMF-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H27ClN2O4.C6H6O3S/c1-22(2)10-15-19(17(26)11-22)18(13-6-4-5-7-14(13)23)20(21(27)28-3)16(25-15)12-29-9-8-24;7-10(8,9)6-4-2-1-3-5-6/h4-7,18,25H,8-12,24H2,1-3H3;1-5H,(H,7,8,9)/p+1.

What are the key properties of benzenesulfonic acid;2-[[4-(2-chlorophenyl)-3-methoxycarbonyl-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]methoxy]ethylazanium?

benzenesulfonic acid;2-[[4-(2-chlorophenyl)-3-methoxycarbonyl-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]methoxy]ethylazanium has a molecular weight of 578.11 g/mol, XLogP of 3.29, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzenesulfonic acid;2-[[4-(2-chlorophenyl)-3-methoxycarbonyl-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]methoxy]ethylazanium is sourced from PubChem (CID 158125511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).