1-[[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylcarbamoyl]oxymethyl]-1-methyl-4H-pyridin-1-ium-3-carboxylic acid

C27H32N3O4+ — CID 54161499

About 1-[[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylcarbamoyl]oxymethyl]-1-methyl-4H-pyridin-1-ium-3-carboxylic acid

1-[[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylcarbamoyl]oxymethyl]-1-methyl-4H-pyridin-1-ium-3-carboxylic acid (PubChem CID 54161499) has the molecular formula C27H32N3O4+ and a molecular weight of 462.57 g/mol. Its IUPAC name is 1-[[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylcarbamoyl]oxymethyl]-1-methyl-4H-pyridin-1-ium-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylcarbamoyl]oxymethyl]-1-methyl-4H-pyridin-1-ium-3-carboxylic acid
• PubChem CID: 54161499
• Molecular Formula: C27H32N3O4+
• Molecular Weight: 462.57 g/mol
• Exact Mass: 462.24
• IUPAC Name: 1-[[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylcarbamoyl]oxymethyl]-1-methyl-4H-pyridin-1-ium-3-carboxylic acid
• SMILES: CN(CCCN1c2ccccc2CCc2ccccc21)C(=O)OC[N+]1(C)C=CCC(C(=O)O)=C1
• InChI: InChI=1S/C27H31N3O4/c1-28(27(33)34-20-30(2)18-7-11-23(19-30)26(31)32)16-8-17-29-24-12-5-3-9-21(24)14-15-22-10-4-6-13-25(22)29/h3-7,9-10,12-13,18-19H,8,11,14-17,20H2,1-2H3/p+1
• InChIKey: AICJQXRLQWMLMR-UHFFFAOYSA-O
• XLogP: 4.67
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.57
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
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-[[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylcarbamoyl]oxymethyl]-1-methyl-4H-pyridin-1-ium-3-carboxylic acid?

The IUPAC name of 1-[[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylcarbamoyl]oxymethyl]-1-methyl-4H-pyridin-1-ium-3-carboxylic acid (CID 54161499) is 1-[[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylcarbamoyl]oxymethyl]-1-methyl-4H-pyridin-1-ium-3-carboxylic acid.

What is the SMILES notation for 1-[[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylcarbamoyl]oxymethyl]-1-methyl-4H-pyridin-1-ium-3-carboxylic acid?

The canonical SMILES for 1-[[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylcarbamoyl]oxymethyl]-1-methyl-4H-pyridin-1-ium-3-carboxylic acid is CN(CCCN1c2ccccc2CCc2ccccc21)C(=O)OC[N+]1(C)C=CCC(C(=O)O)=C1.

What is the InChIKey of 1-[[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylcarbamoyl]oxymethyl]-1-methyl-4H-pyridin-1-ium-3-carboxylic acid?

The InChIKey is AICJQXRLQWMLMR-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H31N3O4/c1-28(27(33)34-20-30(2)18-7-11-23(19-30)26(31)32)16-8-17-29-24-12-5-3-9-21(24)14-15-22-10-4-6-13-25(22)29/h3-7,9-10,12-13,18-19H,8,11,14-17,20H2,1-2H3/p+1.

What are the key properties of 1-[[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylcarbamoyl]oxymethyl]-1-methyl-4H-pyridin-1-ium-3-carboxylic acid?

1-[[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylcarbamoyl]oxymethyl]-1-methyl-4H-pyridin-1-ium-3-carboxylic acid has a molecular weight of 462.57 g/mol, XLogP of 4.67, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylcarbamoyl]oxymethyl]-1-methyl-4H-pyridin-1-ium-3-carboxylic acid is sourced from PubChem (CID 54161499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).