5-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]pentyl-[3-(1,3-dioxoisoindol-2-yl)propyl]-dimethylazanium

C37H47N4O4+ — CID 20625191

About 5-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]pentyl-[3-(1,3-dioxoisoindol-2-yl)propyl]-dimethylazanium

5-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]pentyl-[3-(1,3-dioxoisoindol-2-yl)propyl]-dimethylazanium (PubChem CID 20625191) has the molecular formula C37H47N4O4+ and a molecular weight of 611.81 g/mol. Its IUPAC name is 5-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]pentyl-[3-(1,3-dioxoisoindol-2-yl)propyl]-dimethylazanium.

Molecular Properties

• Compound Name: 5-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]pentyl-[3-(1,3-dioxoisoindol-2-yl)propyl]-dimethylazanium
• PubChem CID: 20625191
• Molecular Formula: C37H47N4O4+
• Molecular Weight: 611.81 g/mol
• Exact Mass: 611.36
• IUPAC Name: 5-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]pentyl-[3-(1,3-dioxoisoindol-2-yl)propyl]-dimethylazanium
• SMILES: C[N+](C)(CCCCCN1CCC(OC(=O)NC(c2ccccc2)c2ccccc2)CC1)CCCN1C(=O)c2ccccc2C1=O
• InChI: InChI=1S/C37H46N4O4/c1-41(2,28-14-24-40-35(42)32-19-10-11-20-33(32)36(40)43)27-13-5-12-23-39-25-21-31(22-26-39)45-37(44)38-34(29-15-6-3-7-16-29)30-17-8-4-9-18-30/h3-4,6-11,15-20,31,34H,5,12-14,21-28H2,1-2H3/p+1
• InChIKey: VEYRVUJIYGENSL-UHFFFAOYSA-O
• XLogP: 5.90
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.81
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 5-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]pentyl-[3-(1,3-dioxoisoindol-2-yl)propyl]-dimethylazanium?

The IUPAC name of 5-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]pentyl-[3-(1,3-dioxoisoindol-2-yl)propyl]-dimethylazanium (CID 20625191) is 5-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]pentyl-[3-(1,3-dioxoisoindol-2-yl)propyl]-dimethylazanium.

What is the SMILES notation for 5-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]pentyl-[3-(1,3-dioxoisoindol-2-yl)propyl]-dimethylazanium?

The canonical SMILES for 5-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]pentyl-[3-(1,3-dioxoisoindol-2-yl)propyl]-dimethylazanium is C[N+](C)(CCCCCN1CCC(OC(=O)NC(c2ccccc2)c2ccccc2)CC1)CCCN1C(=O)c2ccccc2C1=O.

What is the InChIKey of 5-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]pentyl-[3-(1,3-dioxoisoindol-2-yl)propyl]-dimethylazanium?

The InChIKey is VEYRVUJIYGENSL-UHFFFAOYSA-O. The full InChI is InChI=1S/C37H46N4O4/c1-41(2,28-14-24-40-35(42)32-19-10-11-20-33(32)36(40)43)27-13-5-12-23-39-25-21-31(22-26-39)45-37(44)38-34(29-15-6-3-7-16-29)30-17-8-4-9-18-30/h3-4,6-11,15-20,31,34H,5,12-14,21-28H2,1-2H3/p+1.

What are the key properties of 5-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]pentyl-[3-(1,3-dioxoisoindol-2-yl)propyl]-dimethylazanium?

5-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]pentyl-[3-(1,3-dioxoisoindol-2-yl)propyl]-dimethylazanium has a molecular weight of 611.81 g/mol, XLogP of 5.90, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]pentyl-[3-(1,3-dioxoisoindol-2-yl)propyl]-dimethylazanium is sourced from PubChem (CID 20625191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).