butyl-[2-[2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoyl]oxyethyl]-dimethylazanium

C31H52N3O4+ — CID 67520262

About butyl-[2-[2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoyl]oxyethyl]-dimethylazanium

butyl-[2-[2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoyl]oxyethyl]-dimethylazanium (PubChem CID 67520262) has the molecular formula C31H52N3O4+ and a molecular weight of 530.77 g/mol. Its IUPAC name is butyl-[2-[2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoyl]oxyethyl]-dimethylazanium.

Molecular Properties

• Compound Name: butyl-[2-[2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoyl]oxyethyl]-dimethylazanium
• PubChem CID: 67520262
• Molecular Formula: C31H52N3O4+
• Molecular Weight: 530.77 g/mol
• Exact Mass: 530.40
• IUPAC Name: butyl-[2-[2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoyl]oxyethyl]-dimethylazanium
• SMILES: CCCC[N+](C)(C)CCOC(=O)C(C)(C)NC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2
• InChI: InChI=1S/C31H51N3O4/c1-6-7-19-34(4,5)20-21-38-30(37)31(2,3)32-28(35)26-22-25-17-13-8-9-14-18-27(25)33(29(26)36)23-24-15-11-10-12-16-24/h22,24H,6-21,23H2,1-5H3/p+1
• InChIKey: QZKBSNDLHXTKLH-UHFFFAOYSA-O
• XLogP: 5.02
• TPSA: 77.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.77
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
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 butyl-[2-[2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoyl]oxyethyl]-dimethylazanium?

The IUPAC name of butyl-[2-[2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoyl]oxyethyl]-dimethylazanium (CID 67520262) is butyl-[2-[2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoyl]oxyethyl]-dimethylazanium.

What is the SMILES notation for butyl-[2-[2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoyl]oxyethyl]-dimethylazanium?

The canonical SMILES for butyl-[2-[2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoyl]oxyethyl]-dimethylazanium is CCCC[N+](C)(C)CCOC(=O)C(C)(C)NC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2.

What is the InChIKey of butyl-[2-[2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoyl]oxyethyl]-dimethylazanium?

The InChIKey is QZKBSNDLHXTKLH-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H51N3O4/c1-6-7-19-34(4,5)20-21-38-30(37)31(2,3)32-28(35)26-22-25-17-13-8-9-14-18-27(25)33(29(26)36)23-24-15-11-10-12-16-24/h22,24H,6-21,23H2,1-5H3/p+1.

What are the key properties of butyl-[2-[2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoyl]oxyethyl]-dimethylazanium?

butyl-[2-[2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoyl]oxyethyl]-dimethylazanium has a molecular weight of 530.77 g/mol, XLogP of 5.02, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for butyl-[2-[2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoyl]oxyethyl]-dimethylazanium is sourced from PubChem (CID 67520262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).