methyl-dioctadecyl-[(2-oxopyrrolidin-1-yl)methyl]azanium chloride

C42H85ClN2O — CID 14093937

IUPACmethyl-dioctadecyl-[(2-oxopyrrolidin-1-yl)methyl]azanium chloride
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(CCCCCCCCCCCCCCCCCC)CN1CCCC1=O.[Cl-]
InChIInChI=1S/C42H85N2O.ClH/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-39-44(3,41-43-38-36-37-42(43)45)40-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;/h4-41H2,1-3H3;1H/q+1;/p-1
InChIKeyPONQSIHACZLYNA-UHFFFAOYSA-M
MW669.61 g/mol
LogP10.54
Rot. Bonds36

About methyl-dioctadecyl-[(2-oxopyrrolidin-1-yl)methyl]azanium chloride

methyl-dioctadecyl-[(2-oxopyrrolidin-1-yl)methyl]azanium chloride (PubChem CID 14093937) has the molecular formula C42H85ClN2O and a molecular weight of 669.61 g/mol. Its IUPAC name is methyl-dioctadecyl-[(2-oxopyrrolidin-1-yl)methyl]azanium chloride.

Molecular Properties

Compound Namemethyl-dioctadecyl-[(2-oxopyrrolidin-1-yl)methyl]azanium chloride
PubChem CID14093937
Molecular FormulaC42H85ClN2O
Molecular Weight669.61 g/mol
Exact Mass668.64
IUPAC Namemethyl-dioctadecyl-[(2-oxopyrrolidin-1-yl)methyl]azanium chloride
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(CCCCCCCCCCCCCCCCCC)CN1CCCC1=O.[Cl-]
InChIInChI=1S/C42H85N2O.ClH/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-39-44(3,41-43-38-36-37-42(43)45)40-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;/h4-41H2,1-3H3;1H/q+1;/p-1
InChIKeyPONQSIHACZLYNA-UHFFFAOYSA-M
XLogP10.54
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds36
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.61
LogP ≤ 510.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze methyl-dioctadecyl-[(2-oxopyrrolidin-1-yl)methyl]azanium chloride 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 methyl-dioctadecyl-[(2-oxopyrrolidin-1-yl)methyl]azanium chloride?
The IUPAC name of methyl-dioctadecyl-[(2-oxopyrrolidin-1-yl)methyl]azanium chloride (CID 14093937) is methyl-dioctadecyl-[(2-oxopyrrolidin-1-yl)methyl]azanium chloride.
What is the SMILES notation for methyl-dioctadecyl-[(2-oxopyrrolidin-1-yl)methyl]azanium chloride?
The canonical SMILES for methyl-dioctadecyl-[(2-oxopyrrolidin-1-yl)methyl]azanium chloride is CCCCCCCCCCCCCCCCCC[N+](C)(CCCCCCCCCCCCCCCCCC)CN1CCCC1=O.[Cl-].
What is the InChIKey of methyl-dioctadecyl-[(2-oxopyrrolidin-1-yl)methyl]azanium chloride?
The InChIKey is PONQSIHACZLYNA-UHFFFAOYSA-M. The full InChI is InChI=1S/C42H85N2O.ClH/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-39-44(3,41-43-38-36-37-42(43)45)40-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;/h4-41H2,1-3H3;1H/q+1;/p-1.
What are the key properties of methyl-dioctadecyl-[(2-oxopyrrolidin-1-yl)methyl]azanium chloride?
methyl-dioctadecyl-[(2-oxopyrrolidin-1-yl)methyl]azanium chloride has a molecular weight of 669.61 g/mol, XLogP of 10.54, 36 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-dioctadecyl-[(2-oxopyrrolidin-1-yl)methyl]azanium chloride is sourced from PubChem (CID 14093937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).