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

C20H40NO+ — CID 57200194

IUPAC(1-dodecyl-2-ethenylpiperidin-1-ium-1-yl)methanol
SMILESC=CC1CCCC[N+]1(CO)CCCCCCCCCCCC
InChIInChI=1S/C20H40NO/c1-3-5-6-7-8-9-10-11-12-14-17-21(19-22)18-15-13-16-20(21)4-2/h4,20,22H,2-3,5-19H2,1H3/q+1
InChIKeyWXCNRRPOBVEXIY-UHFFFAOYSA-N
MW310.55 g/mol
LogP5.41
Rot. Bonds13

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

(1-dodecyl-2-ethenylpiperidin-1-ium-1-yl)methanol (PubChem CID 57200194) has the molecular formula C20H40NO+ and a molecular weight of 310.55 g/mol. Its IUPAC name is (1-dodecyl-2-ethenylpiperidin-1-ium-1-yl)methanol.

Molecular Properties

Compound Name(1-dodecyl-2-ethenylpiperidin-1-ium-1-yl)methanol
PubChem CID57200194
Molecular FormulaC20H40NO+
Molecular Weight310.55 g/mol
Exact Mass310.31
IUPAC Name(1-dodecyl-2-ethenylpiperidin-1-ium-1-yl)methanol
SMILESC=CC1CCCC[N+]1(CO)CCCCCCCCCCCC
InChIInChI=1S/C20H40NO/c1-3-5-6-7-8-9-10-11-12-14-17-21(19-22)18-15-13-16-20(21)4-2/h4,20,22H,2-3,5-19H2,1H3/q+1
InChIKeyWXCNRRPOBVEXIY-UHFFFAOYSA-N
XLogP5.41
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.55
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1-Butyl-2-ethenylpiperidin-1-ium-1-yl)methanol
CID 57036753
(2-Ethenyl-1-propan-2-ylpiperidin-1-ium-1-yl)methanol
CID 57190674
(2-Ethenyl-1-heptylpiperidin-1-ium-1-yl)methanol
CID 57220523
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
Henicos-1-en-3-yl-tris(2-hydroxyethyl)azanium
CID 87759465
12-[Di(propan-2-yl)amino]dodec-1-en-1-ol
CID 142764004
12-Piperidin-1-yldodec-1-en-1-ol
CID 142764008
12-(4-Propan-2-ylpiperazin-1-yl)dodec-1-en-1-ol
CID 142764009
Henicos-1-en-3-yl-(1-hydroxypropyl)-dimethylazanium chloride
CID 175243623
1-Undec-1-en-3-ylpiperidine
CID 101051919
Henicos-1-en-3-yl-(1-hydroxypropyl)-dimethylazanium
CID 174653235

Frequently Asked Questions

What is the IUPAC name of (1-dodecyl-2-ethenylpiperidin-1-ium-1-yl)methanol?
The IUPAC name of (1-dodecyl-2-ethenylpiperidin-1-ium-1-yl)methanol (CID 57200194) is (1-dodecyl-2-ethenylpiperidin-1-ium-1-yl)methanol.
What is the SMILES notation for (1-dodecyl-2-ethenylpiperidin-1-ium-1-yl)methanol?
The canonical SMILES for (1-dodecyl-2-ethenylpiperidin-1-ium-1-yl)methanol is C=CC1CCCC[N+]1(CO)CCCCCCCCCCCC.
What is the InChIKey of (1-dodecyl-2-ethenylpiperidin-1-ium-1-yl)methanol?
The InChIKey is WXCNRRPOBVEXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40NO/c1-3-5-6-7-8-9-10-11-12-14-17-21(19-22)18-15-13-16-20(21)4-2/h4,20,22H,2-3,5-19H2,1H3/q+1.
What are the key properties of (1-dodecyl-2-ethenylpiperidin-1-ium-1-yl)methanol?
(1-dodecyl-2-ethenylpiperidin-1-ium-1-yl)methanol has a molecular weight of 310.55 g/mol, XLogP of 5.41, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1-dodecyl-2-ethenylpiperidin-1-ium-1-yl)methanol is sourced from PubChem (CID 57200194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).