3,4-dihexyl-1-(3-phenylpropyl)pyridin-1-ium

C26H40N+ — CID 69395347

IUPAC3,4-dihexyl-1-(3-phenylpropyl)pyridin-1-ium
SMILESCCCCCCc1cc[n+](CCCc2ccccc2)cc1CCCCCC
InChIInChI=1S/C26H40N/c1-3-5-7-12-18-25-20-22-27(23-26(25)19-13-8-6-4-2)21-14-17-24-15-10-9-11-16-24/h9-11,15-16,20,22-23H,3-8,12-14,17-19,21H2,1-2H3/q+1
InChIKeySDEZYNAFAYQUNQ-UHFFFAOYSA-N
MW366.61 g/mol
LogP6.85
Rot. Bonds14

About 3,4-dihexyl-1-(3-phenylpropyl)pyridin-1-ium

3,4-dihexyl-1-(3-phenylpropyl)pyridin-1-ium (PubChem CID 69395347) has the molecular formula C26H40N+ and a molecular weight of 366.61 g/mol. Its IUPAC name is 3,4-dihexyl-1-(3-phenylpropyl)pyridin-1-ium.

Molecular Properties

Compound Name3,4-dihexyl-1-(3-phenylpropyl)pyridin-1-ium
PubChem CID69395347
Molecular FormulaC26H40N+
Molecular Weight366.61 g/mol
Exact Mass366.32
IUPAC Name3,4-dihexyl-1-(3-phenylpropyl)pyridin-1-ium
SMILESCCCCCCc1cc[n+](CCCc2ccccc2)cc1CCCCCC
InChIInChI=1S/C26H40N/c1-3-5-7-12-18-25-20-22-27(23-26(25)19-13-8-6-4-2)21-14-17-24-15-10-9-11-16-24/h9-11,15-16,20,22-23H,3-8,12-14,17-19,21H2,1-2H3/q+1
InChIKeySDEZYNAFAYQUNQ-UHFFFAOYSA-N
XLogP6.85
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.61
LogP ≤ 56.85
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-didodecyl-1-(3-phenylpropyl)pyridin-1-ium
CID 69397188
1-(3-phenylpropyl)-3,4-dipropylpyridin-1-ium
CID 69395503
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
3,4-dioctyl-1-pentadecylpyridin-1-ium
CID 69391352
1-octadecyl-3,4-di(pentadecyl)pyridin-1-ium
CID 154154908
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

Frequently Asked Questions

What is the IUPAC name of 3,4-dihexyl-1-(3-phenylpropyl)pyridin-1-ium?
The IUPAC name of 3,4-dihexyl-1-(3-phenylpropyl)pyridin-1-ium (CID 69395347) is 3,4-dihexyl-1-(3-phenylpropyl)pyridin-1-ium.
What is the SMILES notation for 3,4-dihexyl-1-(3-phenylpropyl)pyridin-1-ium?
The canonical SMILES for 3,4-dihexyl-1-(3-phenylpropyl)pyridin-1-ium is CCCCCCc1cc[n+](CCCc2ccccc2)cc1CCCCCC.
What is the InChIKey of 3,4-dihexyl-1-(3-phenylpropyl)pyridin-1-ium?
The InChIKey is SDEZYNAFAYQUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N/c1-3-5-7-12-18-25-20-22-27(23-26(25)19-13-8-6-4-2)21-14-17-24-15-10-9-11-16-24/h9-11,15-16,20,22-23H,3-8,12-14,17-19,21H2,1-2H3/q+1.
What are the key properties of 3,4-dihexyl-1-(3-phenylpropyl)pyridin-1-ium?
3,4-dihexyl-1-(3-phenylpropyl)pyridin-1-ium has a molecular weight of 366.61 g/mol, XLogP of 6.85, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihexyl-1-(3-phenylpropyl)pyridin-1-ium is sourced from PubChem (CID 69395347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).