1-hexadecyl-3,4-dihydropyridin-1-ium

C21H40N+ — CID 123181066

IUPAC1-hexadecyl-3,4-dihydropyridin-1-ium
SMILESCCCCCCCCCCCCCCCC[N+]1=CCCC=C1
InChIInChI=1S/C21H40N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22/h17,20-21H,2-16,18-19H2,1H3/q+1
InChIKeyLJXOKSZHSRGASG-UHFFFAOYSA-N
MW306.56 g/mol
LogP6.86
Rot. Bonds15

About 1-hexadecyl-3,4-dihydropyridin-1-ium

1-hexadecyl-3,4-dihydropyridin-1-ium (PubChem CID 123181066) has the molecular formula C21H40N+ and a molecular weight of 306.56 g/mol. Its IUPAC name is 1-hexadecyl-3,4-dihydropyridin-1-ium.

Molecular Properties

Compound Name1-hexadecyl-3,4-dihydropyridin-1-ium
PubChem CID123181066
Molecular FormulaC21H40N+
Molecular Weight306.56 g/mol
Exact Mass306.32
IUPAC Name1-hexadecyl-3,4-dihydropyridin-1-ium
SMILESCCCCCCCCCCCCCCCC[N+]1=CCCC=C1
InChIInChI=1S/C21H40N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22/h17,20-21H,2-16,18-19H2,1H3/q+1
InChIKeyLJXOKSZHSRGASG-UHFFFAOYSA-N
XLogP6.86
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.56
LogP ≤ 56.86
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_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-hexadecyl-3,4-dihydropyridin-1-ium?
The IUPAC name of 1-hexadecyl-3,4-dihydropyridin-1-ium (CID 123181066) is 1-hexadecyl-3,4-dihydropyridin-1-ium.
What is the SMILES notation for 1-hexadecyl-3,4-dihydropyridin-1-ium?
The canonical SMILES for 1-hexadecyl-3,4-dihydropyridin-1-ium is CCCCCCCCCCCCCCCC[N+]1=CCCC=C1.
What is the InChIKey of 1-hexadecyl-3,4-dihydropyridin-1-ium?
The InChIKey is LJXOKSZHSRGASG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22/h17,20-21H,2-16,18-19H2,1H3/q+1.
What are the key properties of 1-hexadecyl-3,4-dihydropyridin-1-ium?
1-hexadecyl-3,4-dihydropyridin-1-ium has a molecular weight of 306.56 g/mol, XLogP of 6.86, 15 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexadecyl-3,4-dihydropyridin-1-ium is sourced from PubChem (CID 123181066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).