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

C23H47N2O+ — CID 14093940

IUPAChexadecyl-dimethyl-[(2-oxopyrrolidin-1-yl)methyl]azanium
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)CN1CCCC1=O
InChIInChI=1S/C23H47N2O/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/q+1
InChIKeyAGTPOYSXKWBROH-UHFFFAOYSA-N
MW367.64 g/mol
LogP6.12
Rot. Bonds17

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

hexadecyl-dimethyl-[(2-oxopyrrolidin-1-yl)methyl]azanium (PubChem CID 14093940) has the molecular formula C23H47N2O+ and a molecular weight of 367.64 g/mol. Its IUPAC name is hexadecyl-dimethyl-[(2-oxopyrrolidin-1-yl)methyl]azanium.

Molecular Properties

Compound Namehexadecyl-dimethyl-[(2-oxopyrrolidin-1-yl)methyl]azanium
PubChem CID14093940
Molecular FormulaC23H47N2O+
Molecular Weight367.64 g/mol
Exact Mass367.37
IUPAC Namehexadecyl-dimethyl-[(2-oxopyrrolidin-1-yl)methyl]azanium
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)CN1CCCC1=O
InChIInChI=1S/C23H47N2O/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/q+1
InChIKeyAGTPOYSXKWBROH-UHFFFAOYSA-N
XLogP6.12
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.64
LogP ≤ 56.12
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?
The IUPAC name of hexadecyl-dimethyl-[(2-oxopyrrolidin-1-yl)methyl]azanium (CID 14093940) is hexadecyl-dimethyl-[(2-oxopyrrolidin-1-yl)methyl]azanium.
What is the SMILES notation for hexadecyl-dimethyl-[(2-oxopyrrolidin-1-yl)methyl]azanium?
The canonical SMILES for hexadecyl-dimethyl-[(2-oxopyrrolidin-1-yl)methyl]azanium is CCCCCCCCCCCCCCCC[N+](C)(C)CN1CCCC1=O.
What is the InChIKey of hexadecyl-dimethyl-[(2-oxopyrrolidin-1-yl)methyl]azanium?
The InChIKey is AGTPOYSXKWBROH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H47N2O/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/q+1.
What are the key properties of hexadecyl-dimethyl-[(2-oxopyrrolidin-1-yl)methyl]azanium?
hexadecyl-dimethyl-[(2-oxopyrrolidin-1-yl)methyl]azanium has a molecular weight of 367.64 g/mol, XLogP of 6.12, 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 is sourced from PubChem (CID 14093940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).