2,2-diethoxyethyl-dimethyl-[9-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]nonyl]azanium

C35H56N3O4+ — CID 20625084

About 2,2-diethoxyethyl-dimethyl-[9-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]nonyl]azanium

2,2-diethoxyethyl-dimethyl-[9-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]nonyl]azanium (PubChem CID 20625084) has the molecular formula C35H56N3O4+ and a molecular weight of 582.85 g/mol. Its IUPAC name is 2,2-diethoxyethyl-dimethyl-[9-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]nonyl]azanium.

Molecular Properties

• Compound Name: 2,2-diethoxyethyl-dimethyl-[9-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]nonyl]azanium
• PubChem CID: 20625084
• Molecular Formula: C35H56N3O4+
• Molecular Weight: 582.85 g/mol
• Exact Mass: 582.43
• IUPAC Name: 2,2-diethoxyethyl-dimethyl-[9-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]nonyl]azanium
• SMILES: CCOC(C[N+](C)(C)CCCCCCCCCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)OCC
• InChI: InChI=1S/C35H55N3O4/c1-5-40-34(41-6-2)29-38(3,4)28-18-11-9-7-8-10-17-25-37-26-23-31(24-27-37)42-35(39)36-33-22-16-15-21-32(33)30-19-13-12-14-20-30/h12-16,19-22,31,34H,5-11,17-18,23-29H2,1-4H3/p+1
• InChIKey: KZGFJRQICANJOR-UHFFFAOYSA-O
• XLogP: 7.57
• TPSA: 60.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 19
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.85
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2-diethoxyethyl-dimethyl-[9-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]nonyl]azanium?

The IUPAC name of 2,2-diethoxyethyl-dimethyl-[9-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]nonyl]azanium (CID 20625084) is 2,2-diethoxyethyl-dimethyl-[9-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]nonyl]azanium.

What is the SMILES notation for 2,2-diethoxyethyl-dimethyl-[9-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]nonyl]azanium?

The canonical SMILES for 2,2-diethoxyethyl-dimethyl-[9-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]nonyl]azanium is CCOC(C[N+](C)(C)CCCCCCCCCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)OCC.

What is the InChIKey of 2,2-diethoxyethyl-dimethyl-[9-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]nonyl]azanium?

The InChIKey is KZGFJRQICANJOR-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H55N3O4/c1-5-40-34(41-6-2)29-38(3,4)28-18-11-9-7-8-10-17-25-37-26-23-31(24-27-37)42-35(39)36-33-22-16-15-21-32(33)30-19-13-12-14-20-30/h12-16,19-22,31,34H,5-11,17-18,23-29H2,1-4H3/p+1.

What are the key properties of 2,2-diethoxyethyl-dimethyl-[9-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]nonyl]azanium?

2,2-diethoxyethyl-dimethyl-[9-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]nonyl]azanium has a molecular weight of 582.85 g/mol, XLogP of 7.57, 19 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-diethoxyethyl-dimethyl-[9-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]nonyl]azanium is sourced from PubChem (CID 20625084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).