3-[3-(2,5-dimethylphenyl)phenyl]-N-[4-[(1-methylpiperidin-1-ium-1-yl)methyl]phenyl]prop-2-enamide iodide

C30H35IN2O — CID 173163114

About 3-[3-(2,5-dimethylphenyl)phenyl]-N-[4-[(1-methylpiperidin-1-ium-1-yl)methyl]phenyl]prop-2-enamide iodide

3-[3-(2,5-dimethylphenyl)phenyl]-N-[4-[(1-methylpiperidin-1-ium-1-yl)methyl]phenyl]prop-2-enamide iodide (PubChem CID 173163114) has the molecular formula C30H35IN2O and a molecular weight of 566.53 g/mol. Its IUPAC name is 3-[3-(2,5-dimethylphenyl)phenyl]-N-[4-[(1-methylpiperidin-1-ium-1-yl)methyl]phenyl]prop-2-enamide iodide.

Molecular Properties

• Compound Name: 3-[3-(2,5-dimethylphenyl)phenyl]-N-[4-[(1-methylpiperidin-1-ium-1-yl)methyl]phenyl]prop-2-enamide iodide
• PubChem CID: 173163114
• Molecular Formula: C30H35IN2O
• Molecular Weight: 566.53 g/mol
• Exact Mass: 566.18
• IUPAC Name: 3-[3-(2,5-dimethylphenyl)phenyl]-N-[4-[(1-methylpiperidin-1-ium-1-yl)methyl]phenyl]prop-2-enamide iodide
• SMILES: Cc1ccc(C)c(-c2cccc(C=CC(=O)Nc3ccc(C[N+]4(C)CCCCC4)cc3)c2)c1.[I-]
• InChI: InChI=1S/C30H34N2O.HI/c1-23-10-11-24(2)29(20-23)27-9-7-8-25(21-27)14-17-30(33)31-28-15-12-26(13-16-28)22-32(3)18-5-4-6-19-32;/h7-17,20-21H,4-6,18-19,22H2,1-3H3;1H
• InChIKey: MVGBIQDYVBKGOJ-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 29.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.53
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,5-dimethylphenyl)phenyl]-N-[4-[(1-methylpiperidin-1-ium-1-yl)methyl]phenyl]prop-2-enamide iodide?

The IUPAC name of 3-[3-(2,5-dimethylphenyl)phenyl]-N-[4-[(1-methylpiperidin-1-ium-1-yl)methyl]phenyl]prop-2-enamide iodide (CID 173163114) is 3-[3-(2,5-dimethylphenyl)phenyl]-N-[4-[(1-methylpiperidin-1-ium-1-yl)methyl]phenyl]prop-2-enamide iodide.

What is the SMILES notation for 3-[3-(2,5-dimethylphenyl)phenyl]-N-[4-[(1-methylpiperidin-1-ium-1-yl)methyl]phenyl]prop-2-enamide iodide?

The canonical SMILES for 3-[3-(2,5-dimethylphenyl)phenyl]-N-[4-[(1-methylpiperidin-1-ium-1-yl)methyl]phenyl]prop-2-enamide iodide is Cc1ccc(C)c(-c2cccc(C=CC(=O)Nc3ccc(C[N+]4(C)CCCCC4)cc3)c2)c1.[I-].

What is the InChIKey of 3-[3-(2,5-dimethylphenyl)phenyl]-N-[4-[(1-methylpiperidin-1-ium-1-yl)methyl]phenyl]prop-2-enamide iodide?

The InChIKey is MVGBIQDYVBKGOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O.HI/c1-23-10-11-24(2)29(20-23)27-9-7-8-25(21-27)14-17-30(33)31-28-15-12-26(13-16-28)22-32(3)18-5-4-6-19-32;/h7-17,20-21H,4-6,18-19,22H2,1-3H3;1H.

What are the key properties of 3-[3-(2,5-dimethylphenyl)phenyl]-N-[4-[(1-methylpiperidin-1-ium-1-yl)methyl]phenyl]prop-2-enamide iodide?

3-[3-(2,5-dimethylphenyl)phenyl]-N-[4-[(1-methylpiperidin-1-ium-1-yl)methyl]phenyl]prop-2-enamide iodide has a molecular weight of 566.53 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(2,5-dimethylphenyl)phenyl]-N-[4-[(1-methylpiperidin-1-ium-1-yl)methyl]phenyl]prop-2-enamide iodide is sourced from PubChem (CID 173163114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).