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

C40H45N4O4+ — CID 20625157

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

4-(1,3-dioxoisoindol-2-yl)butyl-dimethyl-[[2-[[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]methyl]phenyl]methyl]azanium (PubChem CID 20625157) has the molecular formula C40H45N4O4+ and a molecular weight of 645.82 g/mol. Its IUPAC name is 4-(1,3-dioxoisoindol-2-yl)butyl-dimethyl-[[2-[[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]methyl]phenyl]methyl]azanium.

Molecular Properties

• Compound Name: 4-(1,3-dioxoisoindol-2-yl)butyl-dimethyl-[[2-[[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]methyl]phenyl]methyl]azanium
• PubChem CID: 20625157
• Molecular Formula: C40H45N4O4+
• Molecular Weight: 645.82 g/mol
• Exact Mass: 645.34
• IUPAC Name: 4-(1,3-dioxoisoindol-2-yl)butyl-dimethyl-[[2-[[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]methyl]phenyl]methyl]azanium
• SMILES: C[N+](C)(CCCCN1C(=O)c2ccccc2C1=O)Cc1ccccc1CN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1
• InChI: InChI=1S/C40H44N4O4/c1-44(2,27-13-12-24-43-38(45)35-19-8-9-20-36(35)39(43)46)29-32-17-7-6-16-31(32)28-42-25-22-33(23-26-42)48-40(47)41-37-21-11-10-18-34(37)30-14-4-3-5-15-30/h3-11,14-21,33H,12-13,22-29H2,1-2H3/p+1
• InChIKey: XBNIZQHWVYQGKR-UHFFFAOYSA-O
• XLogP: 7.22
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.82
LogP ≤ 5	7.22
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-[[2-[[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]methyl]phenyl]methyl]azanium?

The IUPAC name of 4-(1,3-dioxoisoindol-2-yl)butyl-dimethyl-[[2-[[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]methyl]phenyl]methyl]azanium (CID 20625157) is 4-(1,3-dioxoisoindol-2-yl)butyl-dimethyl-[[2-[[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]methyl]phenyl]methyl]azanium.

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

The canonical SMILES for 4-(1,3-dioxoisoindol-2-yl)butyl-dimethyl-[[2-[[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]methyl]phenyl]methyl]azanium is C[N+](C)(CCCCN1C(=O)c2ccccc2C1=O)Cc1ccccc1CN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1.

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

The InChIKey is XBNIZQHWVYQGKR-UHFFFAOYSA-O. The full InChI is InChI=1S/C40H44N4O4/c1-44(2,27-13-12-24-43-38(45)35-19-8-9-20-36(35)39(43)46)29-32-17-7-6-16-31(32)28-42-25-22-33(23-26-42)48-40(47)41-37-21-11-10-18-34(37)30-14-4-3-5-15-30/h3-11,14-21,33H,12-13,22-29H2,1-2H3/p+1.

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

4-(1,3-dioxoisoindol-2-yl)butyl-dimethyl-[[2-[[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]methyl]phenyl]methyl]azanium has a molecular weight of 645.82 g/mol, XLogP of 7.22, 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-[[2-[[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]methyl]phenyl]methyl]azanium is sourced from PubChem (CID 20625157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).