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

C25H51ClN2O — CID 14093935

IUPACdimethyl-octadecyl-[(2-oxopyrrolidin-1-yl)methyl]azanium chloride
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)CN1CCCC1=O.[Cl-]
InChIInChI=1S/C25H51N2O.ClH/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;1H/q+1;/p-1
InChIKeyMOHRQFGZINRCCB-UHFFFAOYSA-M
MW431.15 g/mol
LogP3.91
Rot. Bonds19

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

dimethyl-octadecyl-[(2-oxopyrrolidin-1-yl)methyl]azanium chloride (PubChem CID 14093935) has the molecular formula C25H51ClN2O and a molecular weight of 431.15 g/mol. Its IUPAC name is dimethyl-octadecyl-[(2-oxopyrrolidin-1-yl)methyl]azanium chloride.

Molecular Properties

Compound Namedimethyl-octadecyl-[(2-oxopyrrolidin-1-yl)methyl]azanium chloride
PubChem CID14093935
Molecular FormulaC25H51ClN2O
Molecular Weight431.15 g/mol
Exact Mass430.37
IUPAC Namedimethyl-octadecyl-[(2-oxopyrrolidin-1-yl)methyl]azanium chloride
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)CN1CCCC1=O.[Cl-]
InChIInChI=1S/C25H51N2O.ClH/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;1H/q+1;/p-1
InChIKeyMOHRQFGZINRCCB-UHFFFAOYSA-M
XLogP3.91
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.15
LogP ≤ 53.91
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 chloride?
The IUPAC name of dimethyl-octadecyl-[(2-oxopyrrolidin-1-yl)methyl]azanium chloride (CID 14093935) is dimethyl-octadecyl-[(2-oxopyrrolidin-1-yl)methyl]azanium chloride.
What is the SMILES notation for dimethyl-octadecyl-[(2-oxopyrrolidin-1-yl)methyl]azanium chloride?
The canonical SMILES for dimethyl-octadecyl-[(2-oxopyrrolidin-1-yl)methyl]azanium chloride is CCCCCCCCCCCCCCCCCC[N+](C)(C)CN1CCCC1=O.[Cl-].
What is the InChIKey of dimethyl-octadecyl-[(2-oxopyrrolidin-1-yl)methyl]azanium chloride?
The InChIKey is MOHRQFGZINRCCB-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H51N2O.ClH/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;1H/q+1;/p-1.
What are the key properties of dimethyl-octadecyl-[(2-oxopyrrolidin-1-yl)methyl]azanium chloride?
dimethyl-octadecyl-[(2-oxopyrrolidin-1-yl)methyl]azanium chloride has a molecular weight of 431.15 g/mol, XLogP of 3.91, 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 chloride is sourced from PubChem (CID 14093935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).