1-heptyl-4-pentadecylpyridin-1-ium

C27H50N+ — CID 69392456

IUPAC1-heptyl-4-pentadecylpyridin-1-ium
SMILESCCCCCCCCCCCCCCCc1cc[n+](CCCCCCC)cc1
InChIInChI=1S/C27H50N/c1-3-5-7-9-10-11-12-13-14-15-16-17-19-21-27-22-25-28(26-23-27)24-20-18-8-6-4-2/h22-23,25-26H,3-21,24H2,1-2H3/q+1
InChIKeyLSAAPKWIPQIITK-UHFFFAOYSA-N
MW388.70 g/mol
LogP8.58
Rot. Bonds20

About 1-heptyl-4-pentadecylpyridin-1-ium

1-heptyl-4-pentadecylpyridin-1-ium (PubChem CID 69392456) has the molecular formula C27H50N+ and a molecular weight of 388.70 g/mol. Its IUPAC name is 1-heptyl-4-pentadecylpyridin-1-ium.

Molecular Properties

Compound Name1-heptyl-4-pentadecylpyridin-1-ium
PubChem CID69392456
Molecular FormulaC27H50N+
Molecular Weight388.70 g/mol
Exact Mass388.39
IUPAC Name1-heptyl-4-pentadecylpyridin-1-ium
SMILESCCCCCCCCCCCCCCCc1cc[n+](CCCCCCC)cc1
InChIInChI=1S/C27H50N/c1-3-5-7-9-10-11-12-13-14-15-16-17-19-21-27-22-25-28(26-23-27)24-20-18-8-6-4-2/h22-23,25-26H,3-21,24H2,1-2H3/q+1
InChIKeyLSAAPKWIPQIITK-UHFFFAOYSA-N
XLogP8.58
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.70
LogP ≤ 58.58
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

4-decyl-1-heptylpyridin-1-ium
CID 69386084
4-hexyl-1-pentylpyridin-1-ium
CID 69396587
1-octadecyl-4-octylpyridin-1-ium
CID 69390260
4-decyl-1-nonadecylpyridin-1-ium
CID 69394028
4-dodecyl-1-pentylpyridin-1-ium
CID 69391900
1-pentadecyl-4-tetradecylpyridin-1-ium
CID 69388055
1-nonyl-4-octylpyridin-1-ium
CID 69390561
1-nonyl-4-octadecylpyridin-1-ium
CID 69394082
1-octadecyl-4-undecylpyridin-1-ium
CID 69394600
1-decyl-4-tridecylpyridin-1-ium chloride
CID 11362636
1-hexadecyl-4-[3-(1-hexadecylpyridin-1-ium-4-yl)propyl]pyridin-1-ium
CID 132541159
4-butyl-1-dodecylpyridin-1-ium chloride
CID 22164599

Frequently Asked Questions

What is the IUPAC name of 1-heptyl-4-pentadecylpyridin-1-ium?
The IUPAC name of 1-heptyl-4-pentadecylpyridin-1-ium (CID 69392456) is 1-heptyl-4-pentadecylpyridin-1-ium.
What is the SMILES notation for 1-heptyl-4-pentadecylpyridin-1-ium?
The canonical SMILES for 1-heptyl-4-pentadecylpyridin-1-ium is CCCCCCCCCCCCCCCc1cc[n+](CCCCCCC)cc1.
What is the InChIKey of 1-heptyl-4-pentadecylpyridin-1-ium?
The InChIKey is LSAAPKWIPQIITK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50N/c1-3-5-7-9-10-11-12-13-14-15-16-17-19-21-27-22-25-28(26-23-27)24-20-18-8-6-4-2/h22-23,25-26H,3-21,24H2,1-2H3/q+1.
What are the key properties of 1-heptyl-4-pentadecylpyridin-1-ium?
1-heptyl-4-pentadecylpyridin-1-ium has a molecular weight of 388.70 g/mol, XLogP of 8.58, 20 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptyl-4-pentadecylpyridin-1-ium is sourced from PubChem (CID 69392456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).