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

C25H51N2O+ — CID 14093936

IUPACdimethyl-octadecyl-[(2-oxopyrrolidin-1-yl)methyl]azanium
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)CN1CCCC1=O
InChIInChI=1S/C25H51N2O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-27(2,3)24-26-22-20-21-25(26)28/h4-24H2,1-3H3/q+1
InChIKeyXLZNGXZEERQUDB-UHFFFAOYSA-N
MW395.70 g/mol
LogP6.90
Rot. Bonds19

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

dimethyl-octadecyl-[(2-oxopyrrolidin-1-yl)methyl]azanium (PubChem CID 14093936) has the molecular formula C25H51N2O+ and a molecular weight of 395.70 g/mol. Its IUPAC name is dimethyl-octadecyl-[(2-oxopyrrolidin-1-yl)methyl]azanium.

Molecular Properties

Compound Namedimethyl-octadecyl-[(2-oxopyrrolidin-1-yl)methyl]azanium
PubChem CID14093936
Molecular FormulaC25H51N2O+
Molecular Weight395.70 g/mol
Exact Mass395.40
IUPAC Namedimethyl-octadecyl-[(2-oxopyrrolidin-1-yl)methyl]azanium
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)CN1CCCC1=O
InChIInChI=1S/C25H51N2O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-27(2,3)24-26-22-20-21-25(26)28/h4-24H2,1-3H3/q+1
InChIKeyXLZNGXZEERQUDB-UHFFFAOYSA-N
XLogP6.90
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.70
LogP ≤ 56.90
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 dimethyl-octadecyl-[(2-oxopyrrolidin-1-yl)methyl]azanium?
The IUPAC name of dimethyl-octadecyl-[(2-oxopyrrolidin-1-yl)methyl]azanium (CID 14093936) is dimethyl-octadecyl-[(2-oxopyrrolidin-1-yl)methyl]azanium.
What is the SMILES notation for dimethyl-octadecyl-[(2-oxopyrrolidin-1-yl)methyl]azanium?
The canonical SMILES for dimethyl-octadecyl-[(2-oxopyrrolidin-1-yl)methyl]azanium is CCCCCCCCCCCCCCCCCC[N+](C)(C)CN1CCCC1=O.
What is the InChIKey of dimethyl-octadecyl-[(2-oxopyrrolidin-1-yl)methyl]azanium?
The InChIKey is XLZNGXZEERQUDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H51N2O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-27(2,3)24-26-22-20-21-25(26)28/h4-24H2,1-3H3/q+1.
What are the key properties of dimethyl-octadecyl-[(2-oxopyrrolidin-1-yl)methyl]azanium?
dimethyl-octadecyl-[(2-oxopyrrolidin-1-yl)methyl]azanium has a molecular weight of 395.70 g/mol, XLogP of 6.90, 19 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-octadecyl-[(2-oxopyrrolidin-1-yl)methyl]azanium is sourced from PubChem (CID 14093936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).