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

C41H55N4O4+ — CID 20625017

IUPAC2-(1,3-dioxoisoindol-2-yl)ethyl-dimethyl-[11-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]undecyl]azanium
SMILESC[N+](C)(CCCCCCCCCCCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)CCN1C(=O)c2ccccc2C1=O
InChIInChI=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
InChIKeyBQVCOZHYFWBXSG-UHFFFAOYSA-O
MW667.92 g/mol
LogP8.25
Rot. Bonds18

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 Name2-(1,3-dioxoisoindol-2-yl)ethyl-dimethyl-[11-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]undecyl]azanium
PubChem CID20625017
Molecular FormulaC41H55N4O4+
Molecular Weight667.92 g/mol
Exact Mass667.42
IUPAC Name2-(1,3-dioxoisoindol-2-yl)ethyl-dimethyl-[11-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]undecyl]azanium
SMILESC[N+](C)(CCCCCCCCCCCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)CCN1C(=O)c2ccccc2C1=O
InChIInChI=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
InChIKeyBQVCOZHYFWBXSG-UHFFFAOYSA-O
XLogP8.25
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.92
LogP ≤ 58.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).