2-(1,3-dioxoisoindol-2-yl)ethyl-dimethyl-[11-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]undecyl]azanium

C41H55N4O4+ — CID 20625017

About 2-(1,3-dioxoisoindol-2-yl)ethyl-dimethyl-[11-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]undecyl]azanium

2-(1,3-dioxoisoindol-2-yl)ethyl-dimethyl-[11-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]undecyl]azanium (PubChem CID 20625017) has the molecular formula C41H55N4O4+ and a molecular weight of 667.92 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)ethyl-dimethyl-[11-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]undecyl]azanium.

Molecular Properties

• Compound Name: 2-(1,3-dioxoisoindol-2-yl)ethyl-dimethyl-[11-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]undecyl]azanium
• PubChem CID: 20625017
• Molecular Formula: C41H55N4O4+
• Molecular Weight: 667.92 g/mol
• Exact Mass: 667.42
• IUPAC Name: 2-(1,3-dioxoisoindol-2-yl)ethyl-dimethyl-[11-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]undecyl]azanium
• SMILES: C[N+](C)(CCCCCCCCCCCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)CCN1C(=O)c2ccccc2C1=O
• InChI: InChI=1S/C41H54N4O4/c1-45(2,32-30-44-39(46)36-22-13-14-23-37(36)40(44)47)31-18-9-7-5-3-4-6-8-17-27-43-28-25-34(26-29-43)49-41(48)42-38-24-16-15-21-35(38)33-19-11-10-12-20-33/h10-16,19-24,34H,3-9,17-18,25-32H2,1-2H3/p+1
• InChIKey: BQVCOZHYFWBXSG-UHFFFAOYSA-O
• XLogP: 8.25
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 18
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.92
LogP ≤ 5	8.25
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 2-(1,3-dioxoisoindol-2-yl)ethyl-dimethyl-[11-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]undecyl]azanium?

The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl-dimethyl-[11-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]undecyl]azanium (CID 20625017) is 2-(1,3-dioxoisoindol-2-yl)ethyl-dimethyl-[11-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]undecyl]azanium.

What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)ethyl-dimethyl-[11-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]undecyl]azanium?

The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)ethyl-dimethyl-[11-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]undecyl]azanium is C[N+](C)(CCCCCCCCCCCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)CCN1C(=O)c2ccccc2C1=O.

What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)ethyl-dimethyl-[11-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]undecyl]azanium?

The InChIKey is BQVCOZHYFWBXSG-UHFFFAOYSA-O. The full InChI is InChI=1S/C41H54N4O4/c1-45(2,32-30-44-39(46)36-22-13-14-23-37(36)40(44)47)31-18-9-7-5-3-4-6-8-17-27-43-28-25-34(26-29-43)49-41(48)42-38-24-16-15-21-35(38)33-19-11-10-12-20-33/h10-16,19-24,34H,3-9,17-18,25-32H2,1-2H3/p+1.

What are the key properties of 2-(1,3-dioxoisoindol-2-yl)ethyl-dimethyl-[11-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]undecyl]azanium?

2-(1,3-dioxoisoindol-2-yl)ethyl-dimethyl-[11-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]undecyl]azanium has a molecular weight of 667.92 g/mol, XLogP of 8.25, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-dioxoisoindol-2-yl)ethyl-dimethyl-[11-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]undecyl]azanium is sourced from PubChem (CID 20625017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).