3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[8-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]octyl]azanium

C39H51N4O4+ — CID 20625129

About 3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[8-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]octyl]azanium

3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[8-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]octyl]azanium (PubChem CID 20625129) has the molecular formula C39H51N4O4+ and a molecular weight of 639.86 g/mol. Its IUPAC name is 3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[8-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]octyl]azanium.

Molecular Properties

• Compound Name: 3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[8-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]octyl]azanium
• PubChem CID: 20625129
• Molecular Formula: C39H51N4O4+
• Molecular Weight: 639.86 g/mol
• Exact Mass: 639.39
• IUPAC Name: 3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[8-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]octyl]azanium
• SMILES: C[N+](C)(CCCCCCCCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)CCCN1C(=O)c2ccccc2C1=O
• InChI: InChI=1S/C39H50N4O4/c1-43(2,30-16-26-42-37(44)34-20-10-11-21-35(34)38(42)45)29-15-6-4-3-5-14-25-41-27-23-32(24-28-41)47-39(46)40-36-22-13-12-19-33(36)31-17-8-7-9-18-31/h7-13,17-22,32H,3-6,14-16,23-30H2,1-2H3/p+1
• InChIKey: BREBXEYZEMFFOP-UHFFFAOYSA-O
• XLogP: 7.47
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.86
LogP ≤ 5	7.47
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 3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[8-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]octyl]azanium?

The IUPAC name of 3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[8-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]octyl]azanium (CID 20625129) is 3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[8-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]octyl]azanium.

What is the SMILES notation for 3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[8-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]octyl]azanium?

The canonical SMILES for 3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[8-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]octyl]azanium is C[N+](C)(CCCCCCCCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)CCCN1C(=O)c2ccccc2C1=O.

What is the InChIKey of 3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[8-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]octyl]azanium?

The InChIKey is BREBXEYZEMFFOP-UHFFFAOYSA-O. The full InChI is InChI=1S/C39H50N4O4/c1-43(2,30-16-26-42-37(44)34-20-10-11-21-35(34)38(42)45)29-15-6-4-3-5-14-25-41-27-23-32(24-28-41)47-39(46)40-36-22-13-12-19-33(36)31-17-8-7-9-18-31/h7-13,17-22,32H,3-6,14-16,23-30H2,1-2H3/p+1.

What are the key properties of 3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[8-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]octyl]azanium?

3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[8-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]octyl]azanium has a molecular weight of 639.86 g/mol, XLogP of 7.47, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[8-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]octyl]azanium is sourced from PubChem (CID 20625129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).