3-hexadecyl-1-(1-phenylpropyl)pyridin-1-ium

C30H48N+ — CID 69389854

IUPAC3-hexadecyl-1-(1-phenylpropyl)pyridin-1-ium
SMILESCCCCCCCCCCCCCCCCc1ccc[n+](C(CC)c2ccccc2)c1
InChIInChI=1S/C30H48N/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-22-28-23-21-26-31(27-28)30(4-2)29-24-19-17-20-25-29/h17,19-21,23-27,30H,3-16,18,22H2,1-2H3/q+1
InChIKeyXKIIBFKBJCIKCA-UHFFFAOYSA-N
MW422.72 g/mol
LogP9.00
Rot. Bonds18

About 3-hexadecyl-1-(1-phenylpropyl)pyridin-1-ium

3-hexadecyl-1-(1-phenylpropyl)pyridin-1-ium (PubChem CID 69389854) has the molecular formula C30H48N+ and a molecular weight of 422.72 g/mol. Its IUPAC name is 3-hexadecyl-1-(1-phenylpropyl)pyridin-1-ium.

Molecular Properties

Compound Name3-hexadecyl-1-(1-phenylpropyl)pyridin-1-ium
PubChem CID69389854
Molecular FormulaC30H48N+
Molecular Weight422.72 g/mol
Exact Mass422.38
IUPAC Name3-hexadecyl-1-(1-phenylpropyl)pyridin-1-ium
SMILESCCCCCCCCCCCCCCCCc1ccc[n+](C(CC)c2ccccc2)c1
InChIInChI=1S/C30H48N/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-22-28-23-21-26-31(27-28)30(4-2)29-24-19-17-20-25-29/h17,19-21,23-27,30H,3-16,18,22H2,1-2H3/q+1
InChIKeyXKIIBFKBJCIKCA-UHFFFAOYSA-N
XLogP9.00
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.72
LogP ≤ 59.00
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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Related Compounds

3,5-didecyl-1-(1-phenylpropyl)pyridin-1-ium
CID 69387521
3,4-di(nonadecyl)-1-(1-phenylpropyl)pyridin-1-ium
CID 69397613
3-octyl-1-undecylpyridin-1-ium
CID 69390098
1-dodecyl-3-heptadecylpyridin-1-ium
CID 69396835
3-decyl-1-nonylpyridin-1-ium
CID 69391901
1-decyl-3-tetradecylpyridin-1-ium
CID 69387489
3-hexadecyl-1-octadecylpyridin-1-ium
CID 69395043
3-nonadecyl-1-tridecylpyridin-1-ium
CID 69393724
1-hexyl-3-tridecylpyridin-1-ium
CID 69392131
1-nonadecyl-3-octylpyridin-1-ium
CID 69390200
1-hexyl-3-nonadecylpyridin-1-ium
CID 69397538
1-(1-phenylpropyl)-4-propylpyridin-1-ium
CID 69394249

Frequently Asked Questions

What is the IUPAC name of 3-hexadecyl-1-(1-phenylpropyl)pyridin-1-ium?
The IUPAC name of 3-hexadecyl-1-(1-phenylpropyl)pyridin-1-ium (CID 69389854) is 3-hexadecyl-1-(1-phenylpropyl)pyridin-1-ium.
What is the SMILES notation for 3-hexadecyl-1-(1-phenylpropyl)pyridin-1-ium?
The canonical SMILES for 3-hexadecyl-1-(1-phenylpropyl)pyridin-1-ium is CCCCCCCCCCCCCCCCc1ccc[n+](C(CC)c2ccccc2)c1.
What is the InChIKey of 3-hexadecyl-1-(1-phenylpropyl)pyridin-1-ium?
The InChIKey is XKIIBFKBJCIKCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48N/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-22-28-23-21-26-31(27-28)30(4-2)29-24-19-17-20-25-29/h17,19-21,23-27,30H,3-16,18,22H2,1-2H3/q+1.
What are the key properties of 3-hexadecyl-1-(1-phenylpropyl)pyridin-1-ium?
3-hexadecyl-1-(1-phenylpropyl)pyridin-1-ium has a molecular weight of 422.72 g/mol, XLogP of 9.00, 18 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexadecyl-1-(1-phenylpropyl)pyridin-1-ium is sourced from PubChem (CID 69389854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).