4-benzyl-1-hexyl-1-methylpiperidin-1-ium

C19H32N+ — CID 59019099

IUPAC4-benzyl-1-hexyl-1-methylpiperidin-1-ium
SMILESCCCCCC[N+]1(C)CCC(Cc2ccccc2)CC1
InChIInChI=1S/C19H32N/c1-3-4-5-9-14-20(2)15-12-19(13-16-20)17-18-10-7-6-8-11-18/h6-8,10-11,19H,3-5,9,12-17H2,1-2H3/q+1
InChIKeyWPMIGKWAYFCSLS-UHFFFAOYSA-N
MW274.47 g/mol
LogP4.67
Rot. Bonds7

About 4-benzyl-1-hexyl-1-methylpiperidin-1-ium

4-benzyl-1-hexyl-1-methylpiperidin-1-ium (PubChem CID 59019099) has the molecular formula C19H32N+ and a molecular weight of 274.47 g/mol. Its IUPAC name is 4-benzyl-1-hexyl-1-methylpiperidin-1-ium.

Molecular Properties

Compound Name4-benzyl-1-hexyl-1-methylpiperidin-1-ium
PubChem CID59019099
Molecular FormulaC19H32N+
Molecular Weight274.47 g/mol
Exact Mass274.25
IUPAC Name4-benzyl-1-hexyl-1-methylpiperidin-1-ium
SMILESCCCCCC[N+]1(C)CCC(Cc2ccccc2)CC1
InChIInChI=1S/C19H32N/c1-3-4-5-9-14-20(2)15-12-19(13-16-20)17-18-10-7-6-8-11-18/h6-8,10-11,19H,3-5,9,12-17H2,1-2H3/q+1
InChIKeyWPMIGKWAYFCSLS-UHFFFAOYSA-N
XLogP4.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.47
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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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Related Compounds

butane;cyclopentylmethylbenzene
CID 143522605
1,4-dimethyl-1,4-di(tetradecyl)piperazine-1,4-diium
CID 101485350
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CID 142248267
3-benzyl-1-octylpyrrolidine
CID 58576677
1-methyl-1-nonylpyrrolidin-1-ium
CID 66835403
hexakis(decane);ethylbenzene
CID 173398562
potassium;hydride;octadecylbenzene
CID 173344678
1-hexadecyl-1-methylazocan-1-ium bromide
CID 44612945
2-benzyl-1-octylaziridine
CID 102467094
1-octadecyl-1-phenylpyrrolidin-1-ium
CID 69396150
pentadecane;pentadecylbenzene
CID 174970881
octacosylbenzene
CID 14228596

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1-hexyl-1-methylpiperidin-1-ium?
The IUPAC name of 4-benzyl-1-hexyl-1-methylpiperidin-1-ium (CID 59019099) is 4-benzyl-1-hexyl-1-methylpiperidin-1-ium.
What is the SMILES notation for 4-benzyl-1-hexyl-1-methylpiperidin-1-ium?
The canonical SMILES for 4-benzyl-1-hexyl-1-methylpiperidin-1-ium is CCCCCC[N+]1(C)CCC(Cc2ccccc2)CC1.
What is the InChIKey of 4-benzyl-1-hexyl-1-methylpiperidin-1-ium?
The InChIKey is WPMIGKWAYFCSLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N/c1-3-4-5-9-14-20(2)15-12-19(13-16-20)17-18-10-7-6-8-11-18/h6-8,10-11,19H,3-5,9,12-17H2,1-2H3/q+1.
What are the key properties of 4-benzyl-1-hexyl-1-methylpiperidin-1-ium?
4-benzyl-1-hexyl-1-methylpiperidin-1-ium has a molecular weight of 274.47 g/mol, XLogP of 4.67, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1-hexyl-1-methylpiperidin-1-ium is sourced from PubChem (CID 59019099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).