dimethyl-[2-[2-[(E)-3-oxo-3-[3-[(trimethylazaniumyl)methyl]phenyl]prop-1-enyl]-4-phenylphenoxy]ethyl]-propan-2-ylazanium

C32H42N2O2+2 — CID 143042008

About dimethyl-[2-[2-[(E)-3-oxo-3-[3-[(trimethylazaniumyl)methyl]phenyl]prop-1-enyl]-4-phenylphenoxy]ethyl]-propan-2-ylazanium

dimethyl-[2-[2-[(E)-3-oxo-3-[3-[(trimethylazaniumyl)methyl]phenyl]prop-1-enyl]-4-phenylphenoxy]ethyl]-propan-2-ylazanium (PubChem CID 143042008) has the molecular formula C32H42N2O2+2 and a molecular weight of 486.70 g/mol. Its IUPAC name is dimethyl-[2-[2-[(E)-3-oxo-3-[3-[(trimethylazaniumyl)methyl]phenyl]prop-1-enyl]-4-phenylphenoxy]ethyl]-propan-2-ylazanium.

Molecular Properties

• Compound Name: dimethyl-[2-[2-[(E)-3-oxo-3-[3-[(trimethylazaniumyl)methyl]phenyl]prop-1-enyl]-4-phenylphenoxy]ethyl]-propan-2-ylazanium
• PubChem CID: 143042008
• Molecular Formula: C32H42N2O2+2
• Molecular Weight: 486.70 g/mol
• Exact Mass: 486.32
• IUPAC Name: dimethyl-[2-[2-[(E)-3-oxo-3-[3-[(trimethylazaniumyl)methyl]phenyl]prop-1-enyl]-4-phenylphenoxy]ethyl]-propan-2-ylazanium
• SMILES: CC(C)[N+](C)(C)CCOc1ccc(-c2ccccc2)cc1/C=C/C(=O)c1cccc(C[N+](C)(C)C)c1
• InChI: InChI=1S/C32H42N2O2/c1-25(2)34(6,7)20-21-36-32-19-17-28(27-13-9-8-10-14-27)23-30(32)16-18-31(35)29-15-11-12-26(22-29)24-33(3,4)5/h8-19,22-23,25H,20-21,24H2,1-7H3/q+2/b18-16+
• InChIKey: IEAFNSWXPNPRQP-FBMGVBCBSA-N
• XLogP: 6.32
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.70
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'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 dimethyl-[2-[2-[(E)-3-oxo-3-[3-[(trimethylazaniumyl)methyl]phenyl]prop-1-enyl]-4-phenylphenoxy]ethyl]-propan-2-ylazanium?

The IUPAC name of dimethyl-[2-[2-[(E)-3-oxo-3-[3-[(trimethylazaniumyl)methyl]phenyl]prop-1-enyl]-4-phenylphenoxy]ethyl]-propan-2-ylazanium (CID 143042008) is dimethyl-[2-[2-[(E)-3-oxo-3-[3-[(trimethylazaniumyl)methyl]phenyl]prop-1-enyl]-4-phenylphenoxy]ethyl]-propan-2-ylazanium.

What is the SMILES notation for dimethyl-[2-[2-[(E)-3-oxo-3-[3-[(trimethylazaniumyl)methyl]phenyl]prop-1-enyl]-4-phenylphenoxy]ethyl]-propan-2-ylazanium?

The canonical SMILES for dimethyl-[2-[2-[(E)-3-oxo-3-[3-[(trimethylazaniumyl)methyl]phenyl]prop-1-enyl]-4-phenylphenoxy]ethyl]-propan-2-ylazanium is CC(C)[N+](C)(C)CCOc1ccc(-c2ccccc2)cc1/C=C/C(=O)c1cccc(C[N+](C)(C)C)c1.

What is the InChIKey of dimethyl-[2-[2-[(E)-3-oxo-3-[3-[(trimethylazaniumyl)methyl]phenyl]prop-1-enyl]-4-phenylphenoxy]ethyl]-propan-2-ylazanium?

The InChIKey is IEAFNSWXPNPRQP-FBMGVBCBSA-N. The full InChI is InChI=1S/C32H42N2O2/c1-25(2)34(6,7)20-21-36-32-19-17-28(27-13-9-8-10-14-27)23-30(32)16-18-31(35)29-15-11-12-26(22-29)24-33(3,4)5/h8-19,22-23,25H,20-21,24H2,1-7H3/q+2/b18-16+.

What are the key properties of dimethyl-[2-[2-[(E)-3-oxo-3-[3-[(trimethylazaniumyl)methyl]phenyl]prop-1-enyl]-4-phenylphenoxy]ethyl]-propan-2-ylazanium?

dimethyl-[2-[2-[(E)-3-oxo-3-[3-[(trimethylazaniumyl)methyl]phenyl]prop-1-enyl]-4-phenylphenoxy]ethyl]-propan-2-ylazanium has a molecular weight of 486.70 g/mol, XLogP of 6.32, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl-[2-[2-[(E)-3-oxo-3-[3-[(trimethylazaniumyl)methyl]phenyl]prop-1-enyl]-4-phenylphenoxy]ethyl]-propan-2-ylazanium is sourced from PubChem (CID 143042008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).