3,4-diheptyl-1-pentylpyridin-1-ium

C24H44N+ — CID 69397631

IUPAC3,4-diheptyl-1-pentylpyridin-1-ium
SMILESCCCCCCCc1cc[n+](CCCCC)cc1CCCCCCC
InChIInChI=1S/C24H44N/c1-4-7-10-12-14-17-23-19-21-25(20-16-9-6-3)22-24(23)18-15-13-11-8-5-2/h19,21-22H,4-18,20H2,1-3H3/q+1
InChIKeyKSVVWNNPBRPAMS-UHFFFAOYSA-N
MW346.62 g/mol
LogP7.19
Rot. Bonds16

About 3,4-diheptyl-1-pentylpyridin-1-ium

3,4-diheptyl-1-pentylpyridin-1-ium (PubChem CID 69397631) has the molecular formula C24H44N+ and a molecular weight of 346.62 g/mol. Its IUPAC name is 3,4-diheptyl-1-pentylpyridin-1-ium.

Molecular Properties

Compound Name3,4-diheptyl-1-pentylpyridin-1-ium
PubChem CID69397631
Molecular FormulaC24H44N+
Molecular Weight346.62 g/mol
Exact Mass346.35
IUPAC Name3,4-diheptyl-1-pentylpyridin-1-ium
SMILESCCCCCCCc1cc[n+](CCCCC)cc1CCCCCCC
InChIInChI=1S/C24H44N/c1-4-7-10-12-14-17-23-19-21-25(20-16-9-6-3)22-24(23)18-15-13-11-8-5-2/h19,21-22H,4-18,20H2,1-3H3/q+1
InChIKeyKSVVWNNPBRPAMS-UHFFFAOYSA-N
XLogP7.19
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.62
LogP ≤ 57.19
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

3,4-dioctyl-1-pentadecylpyridin-1-ium
CID 69391352
1-octadecyl-3,4-di(pentadecyl)pyridin-1-ium
CID 154154908
3,4-di(pentadecyl)-1-undecylpyridin-1-ium
CID 69389970
1-hexyl-3,4-dioctadecylpyridin-1-ium
CID 69397269
1-pentyl-3,4-di(tridecyl)pyridin-1-ium
CID 69396186
3,4-di(pentadecyl)-1-pentylpyridin-1-ium
CID 69392745
1-nonadecyl-3,4-di(tridecyl)pyridin-1-ium
CID 69396103
3,4-didodecyl-1-tridecylpyridin-1-ium
CID 69394522
3,4-di(heptadecyl)-1-hexadecylpyridin-1-ium
CID 69396202
3,4-di(heptadecyl)-1-pentadecylpyridin-1-ium
CID 69388075
1-heptyl-3,4-dioctadecylpyridin-1-ium
CID 69395112
1-heptyl-3,4-di(tetradecyl)pyridin-1-ium
CID 69398053

Frequently Asked Questions

What is the IUPAC name of 3,4-diheptyl-1-pentylpyridin-1-ium?
The IUPAC name of 3,4-diheptyl-1-pentylpyridin-1-ium (CID 69397631) is 3,4-diheptyl-1-pentylpyridin-1-ium.
What is the SMILES notation for 3,4-diheptyl-1-pentylpyridin-1-ium?
The canonical SMILES for 3,4-diheptyl-1-pentylpyridin-1-ium is CCCCCCCc1cc[n+](CCCCC)cc1CCCCCCC.
What is the InChIKey of 3,4-diheptyl-1-pentylpyridin-1-ium?
The InChIKey is KSVVWNNPBRPAMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44N/c1-4-7-10-12-14-17-23-19-21-25(20-16-9-6-3)22-24(23)18-15-13-11-8-5-2/h19,21-22H,4-18,20H2,1-3H3/q+1.
What are the key properties of 3,4-diheptyl-1-pentylpyridin-1-ium?
3,4-diheptyl-1-pentylpyridin-1-ium has a molecular weight of 346.62 g/mol, XLogP of 7.19, 16 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diheptyl-1-pentylpyridin-1-ium is sourced from PubChem (CID 69397631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).