4-(1,3-dioxoisoindol-2-yl)butyl-dimethyl-[3-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]propyl]azanium

C35H43N4O4+ — CID 20625160

About 4-(1,3-dioxoisoindol-2-yl)butyl-dimethyl-[3-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]propyl]azanium

4-(1,3-dioxoisoindol-2-yl)butyl-dimethyl-[3-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]propyl]azanium (PubChem CID 20625160) has the molecular formula C35H43N4O4+ and a molecular weight of 583.75 g/mol. Its IUPAC name is 4-(1,3-dioxoisoindol-2-yl)butyl-dimethyl-[3-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]propyl]azanium.

Molecular Properties

• Compound Name: 4-(1,3-dioxoisoindol-2-yl)butyl-dimethyl-[3-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]propyl]azanium
• PubChem CID: 20625160
• Molecular Formula: C35H43N4O4+
• Molecular Weight: 583.75 g/mol
• Exact Mass: 583.33
• IUPAC Name: 4-(1,3-dioxoisoindol-2-yl)butyl-dimethyl-[3-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]propyl]azanium
• SMILES: C[N+](C)(CCCCN1C(=O)c2ccccc2C1=O)CCCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1
• InChI: InChI=1S/C35H42N4O4/c1-39(2,25-11-10-22-38-33(40)30-16-6-7-17-31(30)34(38)41)26-12-21-37-23-19-28(20-24-37)43-35(42)36-32-18-9-8-15-29(32)27-13-4-3-5-14-27/h3-9,13-18,28H,10-12,19-26H2,1-2H3/p+1
• InChIKey: LBVYYTBHZPEXLO-UHFFFAOYSA-O
• XLogP: 5.91
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.75
LogP ≤ 5	5.91
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 4-(1,3-dioxoisoindol-2-yl)butyl-dimethyl-[3-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]propyl]azanium?

The IUPAC name of 4-(1,3-dioxoisoindol-2-yl)butyl-dimethyl-[3-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]propyl]azanium (CID 20625160) is 4-(1,3-dioxoisoindol-2-yl)butyl-dimethyl-[3-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]propyl]azanium.

What is the SMILES notation for 4-(1,3-dioxoisoindol-2-yl)butyl-dimethyl-[3-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]propyl]azanium?

The canonical SMILES for 4-(1,3-dioxoisoindol-2-yl)butyl-dimethyl-[3-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]propyl]azanium is C[N+](C)(CCCCN1C(=O)c2ccccc2C1=O)CCCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1.

What is the InChIKey of 4-(1,3-dioxoisoindol-2-yl)butyl-dimethyl-[3-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]propyl]azanium?

The InChIKey is LBVYYTBHZPEXLO-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H42N4O4/c1-39(2,25-11-10-22-38-33(40)30-16-6-7-17-31(30)34(38)41)26-12-21-37-23-19-28(20-24-37)43-35(42)36-32-18-9-8-15-29(32)27-13-4-3-5-14-27/h3-9,13-18,28H,10-12,19-26H2,1-2H3/p+1.

What are the key properties of 4-(1,3-dioxoisoindol-2-yl)butyl-dimethyl-[3-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]propyl]azanium?

4-(1,3-dioxoisoindol-2-yl)butyl-dimethyl-[3-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]propyl]azanium has a molecular weight of 583.75 g/mol, XLogP of 5.91, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1,3-dioxoisoindol-2-yl)butyl-dimethyl-[3-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]propyl]azanium is sourced from PubChem (CID 20625160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).