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

C32H37IN2O3 — CID 10746493

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

dimethyl-[[4-[[7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carbonyl]amino]phenyl]methyl]-(oxan-4-yl)azanium iodide (PubChem CID 10746493) has the molecular formula C32H37IN2O3 and a molecular weight of 624.56 g/mol. Its IUPAC name is dimethyl-[[4-[[7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carbonyl]amino]phenyl]methyl]-(oxan-4-yl)azanium iodide.

Molecular Properties

• Compound Name: dimethyl-[[4-[[7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carbonyl]amino]phenyl]methyl]-(oxan-4-yl)azanium iodide
• PubChem CID: 10746493
• Molecular Formula: C32H37IN2O3
• Molecular Weight: 624.56 g/mol
• Exact Mass: 624.18
• IUPAC Name: dimethyl-[[4-[[7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carbonyl]amino]phenyl]methyl]-(oxan-4-yl)azanium iodide
• SMILES: Cc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(C[N+](C)(C)C4CCOCC4)cc2)CCO3)cc1.[I-]
• InChI: InChI=1S/C32H36N2O3.HI/c1-23-4-8-25(9-5-23)26-10-13-31-28(20-26)21-27(14-19-37-31)32(35)33-29-11-6-24(7-12-29)22-34(2,3)30-15-17-36-18-16-30;/h4-13,20-21,30H,14-19,22H2,1-3H3;1H
• InChIKey: VNZFRVLBRTUQDH-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 47.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.56
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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]-(oxan-4-yl)azanium iodide?

The IUPAC name of dimethyl-[[4-[[7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carbonyl]amino]phenyl]methyl]-(oxan-4-yl)azanium iodide (CID 10746493) is dimethyl-[[4-[[7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carbonyl]amino]phenyl]methyl]-(oxan-4-yl)azanium iodide.

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

The canonical SMILES for dimethyl-[[4-[[7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carbonyl]amino]phenyl]methyl]-(oxan-4-yl)azanium iodide is Cc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(C[N+](C)(C)C4CCOCC4)cc2)CCO3)cc1.[I-].

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

The InChIKey is VNZFRVLBRTUQDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N2O3.HI/c1-23-4-8-25(9-5-23)26-10-13-31-28(20-26)21-27(14-19-37-31)32(35)33-29-11-6-24(7-12-29)22-34(2,3)30-15-17-36-18-16-30;/h4-13,20-21,30H,14-19,22H2,1-3H3;1H.

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

dimethyl-[[4-[[7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carbonyl]amino]phenyl]methyl]-(oxan-4-yl)azanium iodide has a molecular weight of 624.56 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 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]-(oxan-4-yl)azanium iodide is sourced from PubChem (CID 10746493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).