[(E)-4-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]but-2-enyl]-[2-(1,3-dioxoisoindol-2-yl)ethyl]-dimethylazanium

C35H41N4O4+ — CID 20625173

About [(E)-4-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]but-2-enyl]-[2-(1,3-dioxoisoindol-2-yl)ethyl]-dimethylazanium

[(E)-4-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]but-2-enyl]-[2-(1,3-dioxoisoindol-2-yl)ethyl]-dimethylazanium (PubChem CID 20625173) has the molecular formula C35H41N4O4+ and a molecular weight of 581.74 g/mol. Its IUPAC name is [(E)-4-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]but-2-enyl]-[2-(1,3-dioxoisoindol-2-yl)ethyl]-dimethylazanium.

Molecular Properties

• Compound Name: [(E)-4-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]but-2-enyl]-[2-(1,3-dioxoisoindol-2-yl)ethyl]-dimethylazanium
• PubChem CID: 20625173
• Molecular Formula: C35H41N4O4+
• Molecular Weight: 581.74 g/mol
• Exact Mass: 581.31
• IUPAC Name: [(E)-4-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]but-2-enyl]-[2-(1,3-dioxoisoindol-2-yl)ethyl]-dimethylazanium
• SMILES: C[N+](C)(C/C=C/CN1CCC(OC(=O)NC(c2ccccc2)c2ccccc2)CC1)CCN1C(=O)c2ccccc2C1=O
• InChI: InChI=1S/C35H40N4O4/c1-39(2,26-24-38-33(40)30-17-9-10-18-31(30)34(38)41)25-12-11-21-37-22-19-29(20-23-37)43-35(42)36-32(27-13-5-3-6-14-27)28-15-7-4-8-16-28/h3-18,29,32H,19-26H2,1-2H3/p+1/b12-11+
• InChIKey: XVZQZIORVPXIRM-VAWYXSNFSA-O
• XLogP: 4.90
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.74
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(E)-4-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]but-2-enyl]-[2-(1,3-dioxoisoindol-2-yl)ethyl]-dimethylazanium?

The IUPAC name of [(E)-4-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]but-2-enyl]-[2-(1,3-dioxoisoindol-2-yl)ethyl]-dimethylazanium (CID 20625173) is [(E)-4-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]but-2-enyl]-[2-(1,3-dioxoisoindol-2-yl)ethyl]-dimethylazanium.

What is the SMILES notation for [(E)-4-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]but-2-enyl]-[2-(1,3-dioxoisoindol-2-yl)ethyl]-dimethylazanium?

The canonical SMILES for [(E)-4-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]but-2-enyl]-[2-(1,3-dioxoisoindol-2-yl)ethyl]-dimethylazanium is C[N+](C)(C/C=C/CN1CCC(OC(=O)NC(c2ccccc2)c2ccccc2)CC1)CCN1C(=O)c2ccccc2C1=O.

What is the InChIKey of [(E)-4-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]but-2-enyl]-[2-(1,3-dioxoisoindol-2-yl)ethyl]-dimethylazanium?

The InChIKey is XVZQZIORVPXIRM-VAWYXSNFSA-O. The full InChI is InChI=1S/C35H40N4O4/c1-39(2,26-24-38-33(40)30-17-9-10-18-31(30)34(38)41)25-12-11-21-37-22-19-29(20-23-37)43-35(42)36-32(27-13-5-3-6-14-27)28-15-7-4-8-16-28/h3-18,29,32H,19-26H2,1-2H3/p+1/b12-11+.

What are the key properties of [(E)-4-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]but-2-enyl]-[2-(1,3-dioxoisoindol-2-yl)ethyl]-dimethylazanium?

[(E)-4-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]but-2-enyl]-[2-(1,3-dioxoisoindol-2-yl)ethyl]-dimethylazanium has a molecular weight of 581.74 g/mol, XLogP of 4.90, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-4-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]but-2-enyl]-[2-(1,3-dioxoisoindol-2-yl)ethyl]-dimethylazanium is sourced from PubChem (CID 20625173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).