methyl 3-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylcarbamoyl]oxy-1-methylpyridin-1-ium-2-carboxylate iodide

C27H30IN3O4 — CID 70400777

About methyl 3-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylcarbamoyl]oxy-1-methylpyridin-1-ium-2-carboxylate iodide

methyl 3-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylcarbamoyl]oxy-1-methylpyridin-1-ium-2-carboxylate iodide (PubChem CID 70400777) has the molecular formula C27H30IN3O4 and a molecular weight of 587.46 g/mol. Its IUPAC name is methyl 3-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylcarbamoyl]oxy-1-methylpyridin-1-ium-2-carboxylate iodide.

Molecular Properties

• Compound Name: methyl 3-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylcarbamoyl]oxy-1-methylpyridin-1-ium-2-carboxylate iodide
• PubChem CID: 70400777
• Molecular Formula: C27H30IN3O4
• Molecular Weight: 587.46 g/mol
• Exact Mass: 587.13
• IUPAC Name: methyl 3-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylcarbamoyl]oxy-1-methylpyridin-1-ium-2-carboxylate iodide
• SMILES: COC(=O)c1c(OC(=O)N(C)CCCN2c3ccccc3CCc3ccccc32)ccc[n+]1C.[I-]
• InChI: InChI=1S/C27H30N3O4.HI/c1-28-17-8-14-24(25(28)26(31)33-3)34-27(32)29(2)18-9-19-30-22-12-6-4-10-20(22)15-16-21-11-5-7-13-23(21)30;/h4-8,10-14,17H,9,15-16,18-19H2,1-3H3;1H/q+1;/p-1
• InChIKey: WICXAHQCLSNAPL-UHFFFAOYSA-M
• XLogP: 1.06
• TPSA: 62.96 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.46
LogP ≤ 5	1.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylcarbamoyl]oxy-1-methylpyridin-1-ium-2-carboxylate iodide?

The IUPAC name of methyl 3-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylcarbamoyl]oxy-1-methylpyridin-1-ium-2-carboxylate iodide (CID 70400777) is methyl 3-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylcarbamoyl]oxy-1-methylpyridin-1-ium-2-carboxylate iodide.

What is the SMILES notation for methyl 3-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylcarbamoyl]oxy-1-methylpyridin-1-ium-2-carboxylate iodide?

The canonical SMILES for methyl 3-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylcarbamoyl]oxy-1-methylpyridin-1-ium-2-carboxylate iodide is COC(=O)c1c(OC(=O)N(C)CCCN2c3ccccc3CCc3ccccc32)ccc[n+]1C.[I-].

What is the InChIKey of methyl 3-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylcarbamoyl]oxy-1-methylpyridin-1-ium-2-carboxylate iodide?

The InChIKey is WICXAHQCLSNAPL-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H30N3O4.HI/c1-28-17-8-14-24(25(28)26(31)33-3)34-27(32)29(2)18-9-19-30-22-12-6-4-10-20(22)15-16-21-11-5-7-13-23(21)30;/h4-8,10-14,17H,9,15-16,18-19H2,1-3H3;1H/q+1;/p-1.

What are the key properties of methyl 3-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylcarbamoyl]oxy-1-methylpyridin-1-ium-2-carboxylate iodide?

methyl 3-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylcarbamoyl]oxy-1-methylpyridin-1-ium-2-carboxylate iodide has a molecular weight of 587.46 g/mol, XLogP of 1.06, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylcarbamoyl]oxy-1-methylpyridin-1-ium-2-carboxylate iodide is sourced from PubChem (CID 70400777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).