(1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-[[6-(hydroxymethyl)naphthalen-2-yl]amino]-3-oxopropyl]-2-phenylphenyl]carbamate

C34H38N3O4+ — CID 66597802

About (1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-[[6-(hydroxymethyl)naphthalen-2-yl]amino]-3-oxopropyl]-2-phenylphenyl]carbamate

(1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-[[6-(hydroxymethyl)naphthalen-2-yl]amino]-3-oxopropyl]-2-phenylphenyl]carbamate (PubChem CID 66597802) has the molecular formula C34H38N3O4+ and a molecular weight of 552.70 g/mol. Its IUPAC name is (1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-[[6-(hydroxymethyl)naphthalen-2-yl]amino]-3-oxopropyl]-2-phenylphenyl]carbamate.

Molecular Properties

• Compound Name: (1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-[[6-(hydroxymethyl)naphthalen-2-yl]amino]-3-oxopropyl]-2-phenylphenyl]carbamate
• PubChem CID: 66597802
• Molecular Formula: C34H38N3O4+
• Molecular Weight: 552.70 g/mol
• Exact Mass: 552.29
• IUPAC Name: (1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-[[6-(hydroxymethyl)naphthalen-2-yl]amino]-3-oxopropyl]-2-phenylphenyl]carbamate
• SMILES: C[N+]1(C)CCC(OC(=O)Nc2cc(CCC(=O)Nc3ccc4cc(CO)ccc4c3)ccc2-c2ccccc2)CC1
• InChI: InChI=1S/C34H37N3O4/c1-37(2)18-16-30(17-19-37)41-34(40)36-32-21-24(9-14-31(32)26-6-4-3-5-7-26)10-15-33(39)35-29-13-12-27-20-25(23-38)8-11-28(27)22-29/h3-9,11-14,20-22,30,38H,10,15-19,23H2,1-2H3,(H-,35,36,39,40)/p+1
• InChIKey: PSYAVSIDTVMOMN-UHFFFAOYSA-O
• XLogP: 6.36
• TPSA: 87.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.70
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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-[[6-(hydroxymethyl)naphthalen-2-yl]amino]-3-oxopropyl]-2-phenylphenyl]carbamate?

The IUPAC name of (1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-[[6-(hydroxymethyl)naphthalen-2-yl]amino]-3-oxopropyl]-2-phenylphenyl]carbamate (CID 66597802) is (1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-[[6-(hydroxymethyl)naphthalen-2-yl]amino]-3-oxopropyl]-2-phenylphenyl]carbamate.

What is the SMILES notation for (1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-[[6-(hydroxymethyl)naphthalen-2-yl]amino]-3-oxopropyl]-2-phenylphenyl]carbamate?

The canonical SMILES for (1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-[[6-(hydroxymethyl)naphthalen-2-yl]amino]-3-oxopropyl]-2-phenylphenyl]carbamate is C[N+]1(C)CCC(OC(=O)Nc2cc(CCC(=O)Nc3ccc4cc(CO)ccc4c3)ccc2-c2ccccc2)CC1.

What is the InChIKey of (1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-[[6-(hydroxymethyl)naphthalen-2-yl]amino]-3-oxopropyl]-2-phenylphenyl]carbamate?

The InChIKey is PSYAVSIDTVMOMN-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H37N3O4/c1-37(2)18-16-30(17-19-37)41-34(40)36-32-21-24(9-14-31(32)26-6-4-3-5-7-26)10-15-33(39)35-29-13-12-27-20-25(23-38)8-11-28(27)22-29/h3-9,11-14,20-22,30,38H,10,15-19,23H2,1-2H3,(H-,35,36,39,40)/p+1.

What are the key properties of (1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-[[6-(hydroxymethyl)naphthalen-2-yl]amino]-3-oxopropyl]-2-phenylphenyl]carbamate?

(1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-[[6-(hydroxymethyl)naphthalen-2-yl]amino]-3-oxopropyl]-2-phenylphenyl]carbamate has a molecular weight of 552.70 g/mol, XLogP of 6.36, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-[[6-(hydroxymethyl)naphthalen-2-yl]amino]-3-oxopropyl]-2-phenylphenyl]carbamate is sourced from PubChem (CID 66597802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).