2-(1-hexadecylpyrrolidin-1-ium-1-yl)ethanol

C22H46NO+ — CID 134818001

IUPAC2-(1-hexadecylpyrrolidin-1-ium-1-yl)ethanol
SMILESCCCCCCCCCCCCCCCC[N+]1(CCO)CCCC1
InChIInChI=1S/C22H46NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-23(21-22-24)19-16-17-20-23/h24H,2-22H2,1H3/q+1
InChIKeyCJAMLFKVFMDFKK-UHFFFAOYSA-N
MW340.62 g/mol
LogP6.07
Rot. Bonds17

About 2-(1-hexadecylpyrrolidin-1-ium-1-yl)ethanol

2-(1-hexadecylpyrrolidin-1-ium-1-yl)ethanol (PubChem CID 134818001) has the molecular formula C22H46NO+ and a molecular weight of 340.62 g/mol. Its IUPAC name is 2-(1-hexadecylpyrrolidin-1-ium-1-yl)ethanol.

Molecular Properties

Compound Name2-(1-hexadecylpyrrolidin-1-ium-1-yl)ethanol
PubChem CID134818001
Molecular FormulaC22H46NO+
Molecular Weight340.62 g/mol
Exact Mass340.36
IUPAC Name2-(1-hexadecylpyrrolidin-1-ium-1-yl)ethanol
SMILESCCCCCCCCCCCCCCCC[N+]1(CCO)CCCC1
InChIInChI=1S/C22H46NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-23(21-22-24)19-16-17-20-23/h24H,2-22H2,1H3/q+1
InChIKeyCJAMLFKVFMDFKK-UHFFFAOYSA-N
XLogP6.07
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.62
LogP ≤ 56.07
H-Bond Donors ≤ 51
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 2-(1-hexadecylpyrrolidin-1-ium-1-yl)ethanol?
The IUPAC name of 2-(1-hexadecylpyrrolidin-1-ium-1-yl)ethanol (CID 134818001) is 2-(1-hexadecylpyrrolidin-1-ium-1-yl)ethanol.
What is the SMILES notation for 2-(1-hexadecylpyrrolidin-1-ium-1-yl)ethanol?
The canonical SMILES for 2-(1-hexadecylpyrrolidin-1-ium-1-yl)ethanol is CCCCCCCCCCCCCCCC[N+]1(CCO)CCCC1.
What is the InChIKey of 2-(1-hexadecylpyrrolidin-1-ium-1-yl)ethanol?
The InChIKey is CJAMLFKVFMDFKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H46NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-23(21-22-24)19-16-17-20-23/h24H,2-22H2,1H3/q+1.
What are the key properties of 2-(1-hexadecylpyrrolidin-1-ium-1-yl)ethanol?
2-(1-hexadecylpyrrolidin-1-ium-1-yl)ethanol has a molecular weight of 340.62 g/mol, XLogP of 6.07, 17 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hexadecylpyrrolidin-1-ium-1-yl)ethanol is sourced from PubChem (CID 134818001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).