(1-butyl-2-ethenylpiperidin-1-ium-1-yl)methanol

C12H24NO+ — CID 57036753

IUPAC(1-butyl-2-ethenylpiperidin-1-ium-1-yl)methanol
SMILESC=CC1CCCC[N+]1(CO)CCCC
InChIInChI=1S/C12H24NO/c1-3-5-9-13(11-14)10-7-6-8-12(13)4-2/h4,12,14H,2-3,5-11H2,1H3/q+1
InChIKeyFQYFTARAWCMFPO-UHFFFAOYSA-N
MW198.33 g/mol
LogP2.29
Rot. Bonds5

About (1-butyl-2-ethenylpiperidin-1-ium-1-yl)methanol

(1-butyl-2-ethenylpiperidin-1-ium-1-yl)methanol (PubChem CID 57036753) has the molecular formula C12H24NO+ and a molecular weight of 198.33 g/mol. Its IUPAC name is (1-butyl-2-ethenylpiperidin-1-ium-1-yl)methanol.

Molecular Properties

Compound Name(1-butyl-2-ethenylpiperidin-1-ium-1-yl)methanol
PubChem CID57036753
Molecular FormulaC12H24NO+
Molecular Weight198.33 g/mol
Exact Mass198.19
IUPAC Name(1-butyl-2-ethenylpiperidin-1-ium-1-yl)methanol
SMILESC=CC1CCCC[N+]1(CO)CCCC
InChIInChI=1S/C12H24NO/c1-3-5-9-13(11-14)10-7-6-8-12(13)4-2/h4,12,14H,2-3,5-11H2,1H3/q+1
InChIKeyFQYFTARAWCMFPO-UHFFFAOYSA-N
XLogP2.29
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.33
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-Ethenyl-1-ethylpiperidine
CID 20389292
2-Ethenyl-1-hydroxy-1-methylpiperidin-1-ium
CID 57033002
(2-Ethenyl-1-propan-2-ylpiperidin-1-ium-1-yl)methanol
CID 57190674
(1-Dodecyl-2-ethenylpiperidin-1-ium-1-yl)methanol
CID 57200194
(2-Ethenyl-1-heptylpiperidin-1-ium-1-yl)methanol
CID 57220523
1-Hept-1-en-3-ylpiperidine
CID 68589534
1-(2-Prop-2-enylpiperidin-1-yl)prop-2-en-1-ol
CID 70599889
3-(2-Prop-2-enylpiperidin-1-yl)prop-1-en-1-ol
CID 70599925
2-Ethenyl-1-propan-2-ylpiperidine
CID 130738231
1-[(2S)-2-methylpiperidin-1-yl]but-3-en-1-ol
CID 132126928
Ethane;2-ethenyl-1-methylpiperidine
CID 141850419
2-Ethenyl-1-methylpiperidine;methane
CID 141959664

Frequently Asked Questions

What is the IUPAC name of (1-butyl-2-ethenylpiperidin-1-ium-1-yl)methanol?
The IUPAC name of (1-butyl-2-ethenylpiperidin-1-ium-1-yl)methanol (CID 57036753) is (1-butyl-2-ethenylpiperidin-1-ium-1-yl)methanol.
What is the SMILES notation for (1-butyl-2-ethenylpiperidin-1-ium-1-yl)methanol?
The canonical SMILES for (1-butyl-2-ethenylpiperidin-1-ium-1-yl)methanol is C=CC1CCCC[N+]1(CO)CCCC.
What is the InChIKey of (1-butyl-2-ethenylpiperidin-1-ium-1-yl)methanol?
The InChIKey is FQYFTARAWCMFPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24NO/c1-3-5-9-13(11-14)10-7-6-8-12(13)4-2/h4,12,14H,2-3,5-11H2,1H3/q+1.
What are the key properties of (1-butyl-2-ethenylpiperidin-1-ium-1-yl)methanol?
(1-butyl-2-ethenylpiperidin-1-ium-1-yl)methanol has a molecular weight of 198.33 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1-butyl-2-ethenylpiperidin-1-ium-1-yl)methanol is sourced from PubChem (CID 57036753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).