3-(1,2,5-trimethylpyrrolidin-1-ium-1-yl)propan-1-ol

C10H22NO+ — CID 53427984

IUPAC3-(1,2,5-trimethylpyrrolidin-1-ium-1-yl)propan-1-ol
SMILESCC1CCC(C)[N+]1(C)CCCO
InChIInChI=1S/C10H22NO/c1-9-5-6-10(2)11(9,3)7-4-8-12/h9-10,12H,4-8H2,1-3H3/q+1
InChIKeyKGUARBAFTYNROL-UHFFFAOYSA-N
MW172.29 g/mol
LogP1.39
Rot. Bonds3

About 3-(1,2,5-trimethylpyrrolidin-1-ium-1-yl)propan-1-ol

3-(1,2,5-trimethylpyrrolidin-1-ium-1-yl)propan-1-ol (PubChem CID 53427984) has the molecular formula C10H22NO+ and a molecular weight of 172.29 g/mol. Its IUPAC name is 3-(1,2,5-trimethylpyrrolidin-1-ium-1-yl)propan-1-ol.

Molecular Properties

Compound Name3-(1,2,5-trimethylpyrrolidin-1-ium-1-yl)propan-1-ol
PubChem CID53427984
Molecular FormulaC10H22NO+
Molecular Weight172.29 g/mol
Exact Mass172.17
IUPAC Name3-(1,2,5-trimethylpyrrolidin-1-ium-1-yl)propan-1-ol
SMILESCC1CCC(C)[N+]1(C)CCCO
InChIInChI=1S/C10H22NO/c1-9-5-6-10(2)11(9,3)7-4-8-12/h9-10,12H,4-8H2,1-3H3/q+1
InChIKeyKGUARBAFTYNROL-UHFFFAOYSA-N
XLogP1.39
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.29
LogP ≤ 51.39
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

2-(1,2,5-trimethylpyrrolidin-1-ium-1-yl)ethanol
CID 21125352
1,2,6-trimethyl-1-[6-(1,2,6-trimethylpiperidin-1-ium-1-yl)hexyl]piperidin-1-ium diiodide
CID 155804918
(2S,6S)-1-ethyl-1,2,6-trimethylpiperidin-1-ium
CID 129388701
6-(4-methylcyclohexyl)hex-5-yn-1-ol
CID 140577326
8-methyl-8-[4-(8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl)butyl]-8-azoniabicyclo[3.2.1]octane
CID 102038280
(1S,5R)-8-[8-[(1S,5R)-3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]octyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-ol
CID 100917111
4-(1-methylpyrrolidin-1-ium-1-yl)butan-1-ol
CID 68798681
3-(dicyclopropylamino)propan-1-ol
CID 146482071
1-(3-hydroxypropyl)-1-methylpyrrolidin-1-ium-2-one
CID 123911106
1-(3-hydroxypropyl)-2-methylcyclobutan-1-ol
CID 56631028
10-(1-methylpiperidin-1-ium-1-yl)decan-1-ol
CID 89438831
3-(2-methylazetidin-1-yl)propan-1-ol
CID 104549007

Frequently Asked Questions

What is the IUPAC name of 3-(1,2,5-trimethylpyrrolidin-1-ium-1-yl)propan-1-ol?
The IUPAC name of 3-(1,2,5-trimethylpyrrolidin-1-ium-1-yl)propan-1-ol (CID 53427984) is 3-(1,2,5-trimethylpyrrolidin-1-ium-1-yl)propan-1-ol.
What is the SMILES notation for 3-(1,2,5-trimethylpyrrolidin-1-ium-1-yl)propan-1-ol?
The canonical SMILES for 3-(1,2,5-trimethylpyrrolidin-1-ium-1-yl)propan-1-ol is CC1CCC(C)[N+]1(C)CCCO.
What is the InChIKey of 3-(1,2,5-trimethylpyrrolidin-1-ium-1-yl)propan-1-ol?
The InChIKey is KGUARBAFTYNROL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22NO/c1-9-5-6-10(2)11(9,3)7-4-8-12/h9-10,12H,4-8H2,1-3H3/q+1.
What are the key properties of 3-(1,2,5-trimethylpyrrolidin-1-ium-1-yl)propan-1-ol?
3-(1,2,5-trimethylpyrrolidin-1-ium-1-yl)propan-1-ol has a molecular weight of 172.29 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2,5-trimethylpyrrolidin-1-ium-1-yl)propan-1-ol is sourced from PubChem (CID 53427984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).