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

C23H47ClN2O — CID 14093939

IUPAChexadecyl-dimethyl-[(2-oxopyrrolidin-1-yl)methyl]azanium chloride
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)CN1CCCC1=O.[Cl-]
InChIInChI=1S/C23H47N2O.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-25(2,3)22-24-20-18-19-23(24)26;/h4-22H2,1-3H3;1H/q+1;/p-1
InChIKeyARRMNIBBMHEMHC-UHFFFAOYSA-M
MW403.10 g/mol
LogP3.13
Rot. Bonds17

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

hexadecyl-dimethyl-[(2-oxopyrrolidin-1-yl)methyl]azanium chloride (PubChem CID 14093939) has the molecular formula C23H47ClN2O and a molecular weight of 403.10 g/mol. Its IUPAC name is hexadecyl-dimethyl-[(2-oxopyrrolidin-1-yl)methyl]azanium chloride.

Molecular Properties

Compound Namehexadecyl-dimethyl-[(2-oxopyrrolidin-1-yl)methyl]azanium chloride
PubChem CID14093939
Molecular FormulaC23H47ClN2O
Molecular Weight403.10 g/mol
Exact Mass402.34
IUPAC Namehexadecyl-dimethyl-[(2-oxopyrrolidin-1-yl)methyl]azanium chloride
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)CN1CCCC1=O.[Cl-]
InChIInChI=1S/C23H47N2O.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-25(2,3)22-24-20-18-19-23(24)26;/h4-22H2,1-3H3;1H/q+1;/p-1
InChIKeyARRMNIBBMHEMHC-UHFFFAOYSA-M
XLogP3.13
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.10
LogP ≤ 53.13
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'}

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Frequently Asked Questions

What is the IUPAC name of hexadecyl-dimethyl-[(2-oxopyrrolidin-1-yl)methyl]azanium chloride?
The IUPAC name of hexadecyl-dimethyl-[(2-oxopyrrolidin-1-yl)methyl]azanium chloride (CID 14093939) is hexadecyl-dimethyl-[(2-oxopyrrolidin-1-yl)methyl]azanium chloride.
What is the SMILES notation for hexadecyl-dimethyl-[(2-oxopyrrolidin-1-yl)methyl]azanium chloride?
The canonical SMILES for hexadecyl-dimethyl-[(2-oxopyrrolidin-1-yl)methyl]azanium chloride is CCCCCCCCCCCCCCCC[N+](C)(C)CN1CCCC1=O.[Cl-].
What is the InChIKey of hexadecyl-dimethyl-[(2-oxopyrrolidin-1-yl)methyl]azanium chloride?
The InChIKey is ARRMNIBBMHEMHC-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H47N2O.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-25(2,3)22-24-20-18-19-23(24)26;/h4-22H2,1-3H3;1H/q+1;/p-1.
What are the key properties of hexadecyl-dimethyl-[(2-oxopyrrolidin-1-yl)methyl]azanium chloride?
hexadecyl-dimethyl-[(2-oxopyrrolidin-1-yl)methyl]azanium chloride has a molecular weight of 403.10 g/mol, XLogP of 3.13, 17 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl-dimethyl-[(2-oxopyrrolidin-1-yl)methyl]azanium chloride is sourced from PubChem (CID 14093939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).