dimethyl-[[4-[[2-(4-methylphenyl)-1-benzofuran-5-carbonyl]amino]phenyl]methyl]-(oxan-4-yl)azanium

C30H33N2O3+ — CID 18472495

About dimethyl-[[4-[[2-(4-methylphenyl)-1-benzofuran-5-carbonyl]amino]phenyl]methyl]-(oxan-4-yl)azanium

dimethyl-[[4-[[2-(4-methylphenyl)-1-benzofuran-5-carbonyl]amino]phenyl]methyl]-(oxan-4-yl)azanium (PubChem CID 18472495) has the molecular formula C30H33N2O3+ and a molecular weight of 469.61 g/mol. Its IUPAC name is dimethyl-[[4-[[2-(4-methylphenyl)-1-benzofuran-5-carbonyl]amino]phenyl]methyl]-(oxan-4-yl)azanium.

Molecular Properties

• Compound Name: dimethyl-[[4-[[2-(4-methylphenyl)-1-benzofuran-5-carbonyl]amino]phenyl]methyl]-(oxan-4-yl)azanium
• PubChem CID: 18472495
• Molecular Formula: C30H33N2O3+
• Molecular Weight: 469.61 g/mol
• Exact Mass: 469.25
• IUPAC Name: dimethyl-[[4-[[2-(4-methylphenyl)-1-benzofuran-5-carbonyl]amino]phenyl]methyl]-(oxan-4-yl)azanium
• SMILES: Cc1ccc(-c2cc3cc(C(=O)Nc4ccc(C[N+](C)(C)C5CCOCC5)cc4)ccc3o2)cc1
• InChI: InChI=1S/C30H32N2O3/c1-21-4-8-23(9-5-21)29-19-25-18-24(10-13-28(25)35-29)30(33)31-26-11-6-22(7-12-26)20-32(2,3)27-14-16-34-17-15-27/h4-13,18-19,27H,14-17,20H2,1-3H3/p+1
• InChIKey: VSKIOQLOQCKJFN-UHFFFAOYSA-O
• XLogP: 6.42
• TPSA: 51.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.61
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dimethyl-[[4-[[2-(4-methylphenyl)-1-benzofuran-5-carbonyl]amino]phenyl]methyl]-(oxan-4-yl)azanium?

The IUPAC name of dimethyl-[[4-[[2-(4-methylphenyl)-1-benzofuran-5-carbonyl]amino]phenyl]methyl]-(oxan-4-yl)azanium (CID 18472495) is dimethyl-[[4-[[2-(4-methylphenyl)-1-benzofuran-5-carbonyl]amino]phenyl]methyl]-(oxan-4-yl)azanium.

What is the SMILES notation for dimethyl-[[4-[[2-(4-methylphenyl)-1-benzofuran-5-carbonyl]amino]phenyl]methyl]-(oxan-4-yl)azanium?

The canonical SMILES for dimethyl-[[4-[[2-(4-methylphenyl)-1-benzofuran-5-carbonyl]amino]phenyl]methyl]-(oxan-4-yl)azanium is Cc1ccc(-c2cc3cc(C(=O)Nc4ccc(C[N+](C)(C)C5CCOCC5)cc4)ccc3o2)cc1.

What is the InChIKey of dimethyl-[[4-[[2-(4-methylphenyl)-1-benzofuran-5-carbonyl]amino]phenyl]methyl]-(oxan-4-yl)azanium?

The InChIKey is VSKIOQLOQCKJFN-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H32N2O3/c1-21-4-8-23(9-5-21)29-19-25-18-24(10-13-28(25)35-29)30(33)31-26-11-6-22(7-12-26)20-32(2,3)27-14-16-34-17-15-27/h4-13,18-19,27H,14-17,20H2,1-3H3/p+1.

What are the key properties of dimethyl-[[4-[[2-(4-methylphenyl)-1-benzofuran-5-carbonyl]amino]phenyl]methyl]-(oxan-4-yl)azanium?

dimethyl-[[4-[[2-(4-methylphenyl)-1-benzofuran-5-carbonyl]amino]phenyl]methyl]-(oxan-4-yl)azanium has a molecular weight of 469.61 g/mol, XLogP of 6.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl-[[4-[[2-(4-methylphenyl)-1-benzofuran-5-carbonyl]amino]phenyl]methyl]-(oxan-4-yl)azanium is sourced from PubChem (CID 18472495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).