1-hexyl-3-nonadecylpyridin-1-ium

C30H56N+ — CID 69397538

IUPAC1-hexyl-3-nonadecylpyridin-1-ium
SMILESCCCCCCCCCCCCCCCCCCCc1ccc[n+](CCCCCC)c1
InChIInChI=1S/C30H56N/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-30-26-24-28-31(29-30)27-23-8-6-4-2/h24,26,28-29H,3-23,25,27H2,1-2H3/q+1
InChIKeyKXVGZTWAGANULY-UHFFFAOYSA-N
MW430.79 g/mol
LogP9.75
Rot. Bonds23

About 1-hexyl-3-nonadecylpyridin-1-ium

1-hexyl-3-nonadecylpyridin-1-ium (PubChem CID 69397538) has the molecular formula C30H56N+ and a molecular weight of 430.79 g/mol. Its IUPAC name is 1-hexyl-3-nonadecylpyridin-1-ium.

Molecular Properties

Compound Name1-hexyl-3-nonadecylpyridin-1-ium
PubChem CID69397538
Molecular FormulaC30H56N+
Molecular Weight430.79 g/mol
Exact Mass430.44
IUPAC Name1-hexyl-3-nonadecylpyridin-1-ium
SMILESCCCCCCCCCCCCCCCCCCCc1ccc[n+](CCCCCC)c1
InChIInChI=1S/C30H56N/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-30-26-24-28-31(29-30)27-23-8-6-4-2/h24,26,28-29H,3-23,25,27H2,1-2H3/q+1
InChIKeyKXVGZTWAGANULY-UHFFFAOYSA-N
XLogP9.75
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds23
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.79
LogP ≤ 59.75
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-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-dodecyl-3-heptylpyridin-1-ium
CID 69392967
3-butyl-1-octadecylpyridin-1-ium
CID 69394890
3-butyl-1-heptadecylpyridin-1-ium
CID 69395997
3-butyl-1-heptylpyridin-1-ium
CID 69397498

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-3-nonadecylpyridin-1-ium?
The IUPAC name of 1-hexyl-3-nonadecylpyridin-1-ium (CID 69397538) is 1-hexyl-3-nonadecylpyridin-1-ium.
What is the SMILES notation for 1-hexyl-3-nonadecylpyridin-1-ium?
The canonical SMILES for 1-hexyl-3-nonadecylpyridin-1-ium is CCCCCCCCCCCCCCCCCCCc1ccc[n+](CCCCCC)c1.
What is the InChIKey of 1-hexyl-3-nonadecylpyridin-1-ium?
The InChIKey is KXVGZTWAGANULY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H56N/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-30-26-24-28-31(29-30)27-23-8-6-4-2/h24,26,28-29H,3-23,25,27H2,1-2H3/q+1.
What are the key properties of 1-hexyl-3-nonadecylpyridin-1-ium?
1-hexyl-3-nonadecylpyridin-1-ium has a molecular weight of 430.79 g/mol, XLogP of 9.75, 23 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-3-nonadecylpyridin-1-ium is sourced from PubChem (CID 69397538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).