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

C30H35IN2O3 — CID 10698789

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

3-hydroxypropyl-dimethyl-[[4-[[7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carbonyl]amino]phenyl]methyl]azanium iodide (PubChem CID 10698789) has the molecular formula C30H35IN2O3 and a molecular weight of 598.53 g/mol. Its IUPAC name is 3-hydroxypropyl-dimethyl-[[4-[[7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carbonyl]amino]phenyl]methyl]azanium iodide.

Molecular Properties

• Compound Name: 3-hydroxypropyl-dimethyl-[[4-[[7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carbonyl]amino]phenyl]methyl]azanium iodide
• PubChem CID: 10698789
• Molecular Formula: C30H35IN2O3
• Molecular Weight: 598.53 g/mol
• Exact Mass: 598.17
• IUPAC Name: 3-hydroxypropyl-dimethyl-[[4-[[7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carbonyl]amino]phenyl]methyl]azanium iodide
• SMILES: Cc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(C[N+](C)(C)CCCO)cc2)CCO3)cc1.[I-]
• InChI: InChI=1S/C30H34N2O3.HI/c1-22-5-9-24(10-6-22)25-11-14-29-27(19-25)20-26(15-18-35-29)30(34)31-28-12-7-23(8-13-28)21-32(2,3)16-4-17-33;/h5-14,19-20,33H,4,15-18,21H2,1-3H3;1H
• InChIKey: FANJFZGLCWKZRI-UHFFFAOYSA-N
• XLogP: 2.43
• TPSA: 58.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.53
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	2
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 3-hydroxypropyl-dimethyl-[[4-[[7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carbonyl]amino]phenyl]methyl]azanium iodide?

The IUPAC name of 3-hydroxypropyl-dimethyl-[[4-[[7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carbonyl]amino]phenyl]methyl]azanium iodide (CID 10698789) is 3-hydroxypropyl-dimethyl-[[4-[[7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carbonyl]amino]phenyl]methyl]azanium iodide.

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

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

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

The InChIKey is FANJFZGLCWKZRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O3.HI/c1-22-5-9-24(10-6-22)25-11-14-29-27(19-25)20-26(15-18-35-29)30(34)31-28-12-7-23(8-13-28)21-32(2,3)16-4-17-33;/h5-14,19-20,33H,4,15-18,21H2,1-3H3;1H.

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

3-hydroxypropyl-dimethyl-[[4-[[7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carbonyl]amino]phenyl]methyl]azanium iodide has a molecular weight of 598.53 g/mol, XLogP of 2.43, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hydroxypropyl-dimethyl-[[4-[[7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carbonyl]amino]phenyl]methyl]azanium iodide is sourced from PubChem (CID 10698789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).