(1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-[4-(hydroxymethyl)-3-methoxyanilino]-3-oxopropyl]-2-phenylphenyl]carbamate

C31H38N3O5+ — CID 66597083

About (1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-[4-(hydroxymethyl)-3-methoxyanilino]-3-oxopropyl]-2-phenylphenyl]carbamate

(1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-[4-(hydroxymethyl)-3-methoxyanilino]-3-oxopropyl]-2-phenylphenyl]carbamate (PubChem CID 66597083) has the molecular formula C31H38N3O5+ and a molecular weight of 532.66 g/mol. Its IUPAC name is (1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-[4-(hydroxymethyl)-3-methoxyanilino]-3-oxopropyl]-2-phenylphenyl]carbamate.

Molecular Properties

• Compound Name: (1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-[4-(hydroxymethyl)-3-methoxyanilino]-3-oxopropyl]-2-phenylphenyl]carbamate
• PubChem CID: 66597083
• Molecular Formula: C31H38N3O5+
• Molecular Weight: 532.66 g/mol
• Exact Mass: 532.28
• IUPAC Name: (1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-[4-(hydroxymethyl)-3-methoxyanilino]-3-oxopropyl]-2-phenylphenyl]carbamate
• SMILES: COc1cc(NC(=O)CCc2ccc(-c3ccccc3)c(NC(=O)OC3CC[N+](C)(C)CC3)c2)ccc1CO
• InChI: InChI=1S/C31H37N3O5/c1-34(2)17-15-26(16-18-34)39-31(37)33-28-19-22(9-13-27(28)23-7-5-4-6-8-23)10-14-30(36)32-25-12-11-24(21-35)29(20-25)38-3/h4-9,11-13,19-20,26,35H,10,14-18,21H2,1-3H3,(H-,32,33,36,37)/p+1
• InChIKey: YWLCZENETMLEQJ-UHFFFAOYSA-O
• XLogP: 5.21
• TPSA: 96.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.66
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-[4-(hydroxymethyl)-3-methoxyanilino]-3-oxopropyl]-2-phenylphenyl]carbamate?

The IUPAC name of (1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-[4-(hydroxymethyl)-3-methoxyanilino]-3-oxopropyl]-2-phenylphenyl]carbamate (CID 66597083) is (1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-[4-(hydroxymethyl)-3-methoxyanilino]-3-oxopropyl]-2-phenylphenyl]carbamate.

What is the SMILES notation for (1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-[4-(hydroxymethyl)-3-methoxyanilino]-3-oxopropyl]-2-phenylphenyl]carbamate?

The canonical SMILES for (1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-[4-(hydroxymethyl)-3-methoxyanilino]-3-oxopropyl]-2-phenylphenyl]carbamate is COc1cc(NC(=O)CCc2ccc(-c3ccccc3)c(NC(=O)OC3CC[N+](C)(C)CC3)c2)ccc1CO.

What is the InChIKey of (1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-[4-(hydroxymethyl)-3-methoxyanilino]-3-oxopropyl]-2-phenylphenyl]carbamate?

The InChIKey is YWLCZENETMLEQJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H37N3O5/c1-34(2)17-15-26(16-18-34)39-31(37)33-28-19-22(9-13-27(28)23-7-5-4-6-8-23)10-14-30(36)32-25-12-11-24(21-35)29(20-25)38-3/h4-9,11-13,19-20,26,35H,10,14-18,21H2,1-3H3,(H-,32,33,36,37)/p+1.

What are the key properties of (1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-[4-(hydroxymethyl)-3-methoxyanilino]-3-oxopropyl]-2-phenylphenyl]carbamate?

(1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-[4-(hydroxymethyl)-3-methoxyanilino]-3-oxopropyl]-2-phenylphenyl]carbamate has a molecular weight of 532.66 g/mol, XLogP of 5.21, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-[4-(hydroxymethyl)-3-methoxyanilino]-3-oxopropyl]-2-phenylphenyl]carbamate is sourced from PubChem (CID 66597083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).