1-methyl-1-(2-octadecoxyethyl)pyrrolidin-1-ium

C25H52NO+ — CID 19965857

IUPAC1-methyl-1-(2-octadecoxyethyl)pyrrolidin-1-ium
SMILESCCCCCCCCCCCCCCCCCCOCC[N+]1(C)CCCC1
InChIInChI=1S/C25H52NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24-27-25-23-26(2)21-18-19-22-26/h3-25H2,1-2H3/q+1
InChIKeyMWQQAVOVKBMNLP-UHFFFAOYSA-N
MW382.70 g/mol
LogP7.50
Rot. Bonds20

About 1-methyl-1-(2-octadecoxyethyl)pyrrolidin-1-ium

1-methyl-1-(2-octadecoxyethyl)pyrrolidin-1-ium (PubChem CID 19965857) has the molecular formula C25H52NO+ and a molecular weight of 382.70 g/mol. Its IUPAC name is 1-methyl-1-(2-octadecoxyethyl)pyrrolidin-1-ium.

Molecular Properties

Compound Name1-methyl-1-(2-octadecoxyethyl)pyrrolidin-1-ium
PubChem CID19965857
Molecular FormulaC25H52NO+
Molecular Weight382.70 g/mol
Exact Mass382.40
IUPAC Name1-methyl-1-(2-octadecoxyethyl)pyrrolidin-1-ium
SMILESCCCCCCCCCCCCCCCCCCOCC[N+]1(C)CCCC1
InChIInChI=1S/C25H52NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24-27-25-23-26(2)21-18-19-22-26/h3-25H2,1-2H3/q+1
InChIKeyMWQQAVOVKBMNLP-UHFFFAOYSA-N
XLogP7.50
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.70
LogP ≤ 57.50
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-methyl-1-(2-octadecoxyethyl)pyrrolidin-1-ium?
The IUPAC name of 1-methyl-1-(2-octadecoxyethyl)pyrrolidin-1-ium (CID 19965857) is 1-methyl-1-(2-octadecoxyethyl)pyrrolidin-1-ium.
What is the SMILES notation for 1-methyl-1-(2-octadecoxyethyl)pyrrolidin-1-ium?
The canonical SMILES for 1-methyl-1-(2-octadecoxyethyl)pyrrolidin-1-ium is CCCCCCCCCCCCCCCCCCOCC[N+]1(C)CCCC1.
What is the InChIKey of 1-methyl-1-(2-octadecoxyethyl)pyrrolidin-1-ium?
The InChIKey is MWQQAVOVKBMNLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H52NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24-27-25-23-26(2)21-18-19-22-26/h3-25H2,1-2H3/q+1.
What are the key properties of 1-methyl-1-(2-octadecoxyethyl)pyrrolidin-1-ium?
1-methyl-1-(2-octadecoxyethyl)pyrrolidin-1-ium has a molecular weight of 382.70 g/mol, XLogP of 7.50, 20 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-(2-octadecoxyethyl)pyrrolidin-1-ium is sourced from PubChem (CID 19965857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).