dimethyl-[[4-[[7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carbonyl]amino]phenyl]methyl]-pentan-3-ylazanium iodide

C32H39IN2O2 — CID 10841420

About dimethyl-[[4-[[7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carbonyl]amino]phenyl]methyl]-pentan-3-ylazanium iodide

dimethyl-[[4-[[7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carbonyl]amino]phenyl]methyl]-pentan-3-ylazanium iodide (PubChem CID 10841420) has the molecular formula C32H39IN2O2 and a molecular weight of 610.58 g/mol. Its IUPAC name is dimethyl-[[4-[[7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carbonyl]amino]phenyl]methyl]-pentan-3-ylazanium iodide.

Molecular Properties

• Compound Name: dimethyl-[[4-[[7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carbonyl]amino]phenyl]methyl]-pentan-3-ylazanium iodide
• PubChem CID: 10841420
• Molecular Formula: C32H39IN2O2
• Molecular Weight: 610.58 g/mol
• Exact Mass: 610.21
• IUPAC Name: dimethyl-[[4-[[7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carbonyl]amino]phenyl]methyl]-pentan-3-ylazanium iodide
• SMILES: CCC(CC)[N+](C)(C)Cc1ccc(NC(=O)C2=Cc3cc(-c4ccc(C)cc4)ccc3OCC2)cc1.[I-]
• InChI: InChI=1S/C32H38N2O2.HI/c1-6-30(7-2)34(4,5)22-24-10-15-29(16-11-24)33-32(35)27-18-19-36-31-17-14-26(20-28(31)21-27)25-12-8-23(3)9-13-25;/h8-17,20-21,30H,6-7,18-19,22H2,1-5H3;1H
• InChIKey: MPGAKRURDHKUAK-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 38.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.58
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl-[[4-[[7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carbonyl]amino]phenyl]methyl]-pentan-3-ylazanium iodide?

The IUPAC name of dimethyl-[[4-[[7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carbonyl]amino]phenyl]methyl]-pentan-3-ylazanium iodide (CID 10841420) is dimethyl-[[4-[[7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carbonyl]amino]phenyl]methyl]-pentan-3-ylazanium iodide.

What is the SMILES notation for dimethyl-[[4-[[7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carbonyl]amino]phenyl]methyl]-pentan-3-ylazanium iodide?

The canonical SMILES for dimethyl-[[4-[[7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carbonyl]amino]phenyl]methyl]-pentan-3-ylazanium iodide is CCC(CC)[N+](C)(C)Cc1ccc(NC(=O)C2=Cc3cc(-c4ccc(C)cc4)ccc3OCC2)cc1.[I-].

What is the InChIKey of dimethyl-[[4-[[7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carbonyl]amino]phenyl]methyl]-pentan-3-ylazanium iodide?

The InChIKey is MPGAKRURDHKUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N2O2.HI/c1-6-30(7-2)34(4,5)22-24-10-15-29(16-11-24)33-32(35)27-18-19-36-31-17-14-26(20-28(31)21-27)25-12-8-23(3)9-13-25;/h8-17,20-21,30H,6-7,18-19,22H2,1-5H3;1H.

What are the key properties of dimethyl-[[4-[[7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carbonyl]amino]phenyl]methyl]-pentan-3-ylazanium iodide?

dimethyl-[[4-[[7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carbonyl]amino]phenyl]methyl]-pentan-3-ylazanium iodide has a molecular weight of 610.58 g/mol, XLogP of 4.24, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl-[[4-[[7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carbonyl]amino]phenyl]methyl]-pentan-3-ylazanium iodide is sourced from PubChem (CID 10841420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).