1-[(1-octadecylpyrrolidin-1-ium-1-yl)methyl]pyrrolidin-2-one chloride

C27H53ClN2O — CID 19838659

IUPAC1-[(1-octadecylpyrrolidin-1-ium-1-yl)methyl]pyrrolidin-2-one chloride
SMILESCCCCCCCCCCCCCCCCCC[N+]1(CN2CCCC2=O)CCCC1.[Cl-]
InChIInChI=1S/C27H53N2O.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-29(24-18-19-25-29)26-28-22-20-21-27(28)30;/h2-26H2,1H3;1H/q+1;/p-1
InChIKeyPVSYWAMOGXARTJ-UHFFFAOYSA-M
MW457.19 g/mol
LogP4.44
Rot. Bonds19

About 1-[(1-octadecylpyrrolidin-1-ium-1-yl)methyl]pyrrolidin-2-one chloride

1-[(1-octadecylpyrrolidin-1-ium-1-yl)methyl]pyrrolidin-2-one chloride (PubChem CID 19838659) has the molecular formula C27H53ClN2O and a molecular weight of 457.19 g/mol. Its IUPAC name is 1-[(1-octadecylpyrrolidin-1-ium-1-yl)methyl]pyrrolidin-2-one chloride.

Molecular Properties

Compound Name1-[(1-octadecylpyrrolidin-1-ium-1-yl)methyl]pyrrolidin-2-one chloride
PubChem CID19838659
Molecular FormulaC27H53ClN2O
Molecular Weight457.19 g/mol
Exact Mass456.38
IUPAC Name1-[(1-octadecylpyrrolidin-1-ium-1-yl)methyl]pyrrolidin-2-one chloride
SMILESCCCCCCCCCCCCCCCCCC[N+]1(CN2CCCC2=O)CCCC1.[Cl-]
InChIInChI=1S/C27H53N2O.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-29(24-18-19-25-29)26-28-22-20-21-27(28)30;/h2-26H2,1H3;1H/q+1;/p-1
InChIKeyPVSYWAMOGXARTJ-UHFFFAOYSA-M
XLogP4.44
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.19
LogP ≤ 54.44
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 1-[(1-octadecylpyrrolidin-1-ium-1-yl)methyl]pyrrolidin-2-one chloride?
The IUPAC name of 1-[(1-octadecylpyrrolidin-1-ium-1-yl)methyl]pyrrolidin-2-one chloride (CID 19838659) is 1-[(1-octadecylpyrrolidin-1-ium-1-yl)methyl]pyrrolidin-2-one chloride.
What is the SMILES notation for 1-[(1-octadecylpyrrolidin-1-ium-1-yl)methyl]pyrrolidin-2-one chloride?
The canonical SMILES for 1-[(1-octadecylpyrrolidin-1-ium-1-yl)methyl]pyrrolidin-2-one chloride is CCCCCCCCCCCCCCCCCC[N+]1(CN2CCCC2=O)CCCC1.[Cl-].
What is the InChIKey of 1-[(1-octadecylpyrrolidin-1-ium-1-yl)methyl]pyrrolidin-2-one chloride?
The InChIKey is PVSYWAMOGXARTJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H53N2O.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-29(24-18-19-25-29)26-28-22-20-21-27(28)30;/h2-26H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-[(1-octadecylpyrrolidin-1-ium-1-yl)methyl]pyrrolidin-2-one chloride?
1-[(1-octadecylpyrrolidin-1-ium-1-yl)methyl]pyrrolidin-2-one chloride has a molecular weight of 457.19 g/mol, XLogP of 4.44, 19 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-octadecylpyrrolidin-1-ium-1-yl)methyl]pyrrolidin-2-one chloride is sourced from PubChem (CID 19838659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).