2-(1,2,5-trimethylpyrrolidin-1-ium-1-yl)ethanol

C9H20NO+ — CID 21125352

IUPAC2-(1,2,5-trimethylpyrrolidin-1-ium-1-yl)ethanol
SMILESCC1CCC(C)[N+]1(C)CCO
InChIInChI=1S/C9H20NO/c1-8-4-5-9(2)10(8,3)6-7-11/h8-9,11H,4-7H2,1-3H3/q+1
InChIKeyWCGBETOCPYAGDT-UHFFFAOYSA-N
MW158.26 g/mol
LogP1.00
Rot. Bonds2

About 2-(1,2,5-trimethylpyrrolidin-1-ium-1-yl)ethanol

2-(1,2,5-trimethylpyrrolidin-1-ium-1-yl)ethanol (PubChem CID 21125352) has the molecular formula C9H20NO+ and a molecular weight of 158.26 g/mol. Its IUPAC name is 2-(1,2,5-trimethylpyrrolidin-1-ium-1-yl)ethanol.

Molecular Properties

Compound Name2-(1,2,5-trimethylpyrrolidin-1-ium-1-yl)ethanol
PubChem CID21125352
Molecular FormulaC9H20NO+
Molecular Weight158.26 g/mol
Exact Mass158.15
IUPAC Name2-(1,2,5-trimethylpyrrolidin-1-ium-1-yl)ethanol
SMILESCC1CCC(C)[N+]1(C)CCO
InChIInChI=1S/C9H20NO/c1-8-4-5-9(2)10(8,3)6-7-11/h8-9,11H,4-7H2,1-3H3/q+1
InChIKeyWCGBETOCPYAGDT-UHFFFAOYSA-N
XLogP1.00
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.26
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

Ethanol, 2,2'-(hexylimino)bis-
CID 81229
Hexyl-(2-hydroxyethyl)-dimethylazanium
CID 10035083
2-(Cyclohexylmethylamino)ethanol
CID 277582
Cyclohexyl-(2-hydroxyethyl)-dimethylazanium bromide
CID 10705939
2-(Dipentylamino)ethanol
CID 263079
(2R)-2-(pyrrolidin-1-yl)propan-1-ol
CID 15203027
(1-Propylpyrrolidin-2-yl)methanol
CID 23383549
(2S)-2-(pyrrolidin-1-yl)propan-1-ol
CID 51673808
2,5-Dimethylpyrrolidine-1-propanol
CID 102712
Pyrrolcholine
CID 3031616
Methylhydroxyethylpyrrolidine
CID 12271553
2-[(Butan-2-yl)(cyclohexyl)amino]ethan-1-ol
CID 62016014

Frequently Asked Questions

What is the IUPAC name of 2-(1,2,5-trimethylpyrrolidin-1-ium-1-yl)ethanol?
The IUPAC name of 2-(1,2,5-trimethylpyrrolidin-1-ium-1-yl)ethanol (CID 21125352) is 2-(1,2,5-trimethylpyrrolidin-1-ium-1-yl)ethanol.
What is the SMILES notation for 2-(1,2,5-trimethylpyrrolidin-1-ium-1-yl)ethanol?
The canonical SMILES for 2-(1,2,5-trimethylpyrrolidin-1-ium-1-yl)ethanol is CC1CCC(C)[N+]1(C)CCO.
What is the InChIKey of 2-(1,2,5-trimethylpyrrolidin-1-ium-1-yl)ethanol?
The InChIKey is WCGBETOCPYAGDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20NO/c1-8-4-5-9(2)10(8,3)6-7-11/h8-9,11H,4-7H2,1-3H3/q+1.
What are the key properties of 2-(1,2,5-trimethylpyrrolidin-1-ium-1-yl)ethanol?
2-(1,2,5-trimethylpyrrolidin-1-ium-1-yl)ethanol has a molecular weight of 158.26 g/mol, XLogP of 1.00, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,5-trimethylpyrrolidin-1-ium-1-yl)ethanol is sourced from PubChem (CID 21125352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).