1-hexadecyl-1-methylpiperidin-1-ium

C22H46N+ — CID 3018172

IUPAC1-hexadecyl-1-methylpiperidin-1-ium
SMILESCCCCCCCCCCCCCCCC[N+]1(C)CCCCC1
InChIInChI=1S/C22H46N/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23(2)21-18-16-19-22-23/h3-22H2,1-2H3/q+1
InChIKeyBXVVYPVVDLGLPF-UHFFFAOYSA-N
MW324.62 g/mol
LogP7.10
Rot. Bonds15

About 1-hexadecyl-1-methylpiperidin-1-ium

1-hexadecyl-1-methylpiperidin-1-ium (PubChem CID 3018172) has the molecular formula C22H46N+ and a molecular weight of 324.62 g/mol. Its IUPAC name is 1-hexadecyl-1-methylpiperidin-1-ium.

Molecular Properties

Compound Name1-hexadecyl-1-methylpiperidin-1-ium
PubChem CID3018172
Molecular FormulaC22H46N+
Molecular Weight324.62 g/mol
Exact Mass324.36
IUPAC Name1-hexadecyl-1-methylpiperidin-1-ium
SMILESCCCCCCCCCCCCCCCC[N+]1(C)CCCCC1
InChIInChI=1S/C22H46N/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23(2)21-18-16-19-22-23/h3-22H2,1-2H3/q+1
InChIKeyBXVVYPVVDLGLPF-UHFFFAOYSA-N
XLogP7.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.62
LogP ≤ 57.10
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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Frequently Asked Questions

What is the IUPAC name of 1-hexadecyl-1-methylpiperidin-1-ium?
The IUPAC name of 1-hexadecyl-1-methylpiperidin-1-ium (CID 3018172) is 1-hexadecyl-1-methylpiperidin-1-ium.
What is the SMILES notation for 1-hexadecyl-1-methylpiperidin-1-ium?
The canonical SMILES for 1-hexadecyl-1-methylpiperidin-1-ium is CCCCCCCCCCCCCCCC[N+]1(C)CCCCC1.
What is the InChIKey of 1-hexadecyl-1-methylpiperidin-1-ium?
The InChIKey is BXVVYPVVDLGLPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H46N/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23(2)21-18-16-19-22-23/h3-22H2,1-2H3/q+1.
What are the key properties of 1-hexadecyl-1-methylpiperidin-1-ium?
1-hexadecyl-1-methylpiperidin-1-ium has a molecular weight of 324.62 g/mol, XLogP of 7.10, 15 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexadecyl-1-methylpiperidin-1-ium is sourced from PubChem (CID 3018172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).