3,5-di(nonyl)-1-phenylpyridin-1-ium

C29H46N+ — CID 69394551

IUPAC3,5-di(nonyl)-1-phenylpyridin-1-ium
SMILESCCCCCCCCCc1cc(CCCCCCCCC)c[n+](-c2ccccc2)c1
InChIInChI=1S/C29H46N/c1-3-5-7-9-11-13-16-20-27-24-28(21-17-14-12-10-8-6-4-2)26-30(25-27)29-22-18-15-19-23-29/h15,18-19,22-26H,3-14,16-17,20-21H2,1-2H3/q+1
InChIKeyOFNMAWDEELCOPC-UHFFFAOYSA-N
MW408.69 g/mol
LogP8.55
Rot. Bonds17

About 3,5-di(nonyl)-1-phenylpyridin-1-ium

3,5-di(nonyl)-1-phenylpyridin-1-ium (PubChem CID 69394551) has the molecular formula C29H46N+ and a molecular weight of 408.69 g/mol. Its IUPAC name is 3,5-di(nonyl)-1-phenylpyridin-1-ium.

Molecular Properties

Compound Name3,5-di(nonyl)-1-phenylpyridin-1-ium
PubChem CID69394551
Molecular FormulaC29H46N+
Molecular Weight408.69 g/mol
Exact Mass408.36
IUPAC Name3,5-di(nonyl)-1-phenylpyridin-1-ium
SMILESCCCCCCCCCc1cc(CCCCCCCCC)c[n+](-c2ccccc2)c1
InChIInChI=1S/C29H46N/c1-3-5-7-9-11-13-16-20-27-24-28(21-17-14-12-10-8-6-4-2)26-30(25-27)29-22-18-15-19-23-29/h15,18-19,22-26H,3-14,16-17,20-21H2,1-2H3/q+1
InChIKeyOFNMAWDEELCOPC-UHFFFAOYSA-N
XLogP8.55
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.69
LogP ≤ 58.55
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-nonyl-1-phenylpyridin-1-ium
CID 69396166
3,5-didecyl-1-(1-phenylpropyl)pyridin-1-ium
CID 69387521
octylbenzene
CID 16607
octacosylbenzene
CID 14228596
pentadecane;pentadecylbenzene
CID 174970881
octaoctacontylbenzene
CID 165359374
pentanonacontylbenzene
CID 165359347
3,4-di(nonyl)-1-phenylpyridin-1-ium
CID 69397203
dodecylbenzene;sulfane
CID 20560423
1,3-di(tetradecyl)benzene
CID 91053224
azane;tetradecylbenzene
CID 70503489
hexylbenzene;hydrogen peroxide
CID 90001206

Frequently Asked Questions

What is the IUPAC name of 3,5-di(nonyl)-1-phenylpyridin-1-ium?
The IUPAC name of 3,5-di(nonyl)-1-phenylpyridin-1-ium (CID 69394551) is 3,5-di(nonyl)-1-phenylpyridin-1-ium.
What is the SMILES notation for 3,5-di(nonyl)-1-phenylpyridin-1-ium?
The canonical SMILES for 3,5-di(nonyl)-1-phenylpyridin-1-ium is CCCCCCCCCc1cc(CCCCCCCCC)c[n+](-c2ccccc2)c1.
What is the InChIKey of 3,5-di(nonyl)-1-phenylpyridin-1-ium?
The InChIKey is OFNMAWDEELCOPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46N/c1-3-5-7-9-11-13-16-20-27-24-28(21-17-14-12-10-8-6-4-2)26-30(25-27)29-22-18-15-19-23-29/h15,18-19,22-26H,3-14,16-17,20-21H2,1-2H3/q+1.
What are the key properties of 3,5-di(nonyl)-1-phenylpyridin-1-ium?
3,5-di(nonyl)-1-phenylpyridin-1-ium has a molecular weight of 408.69 g/mol, XLogP of 8.55, 17 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-di(nonyl)-1-phenylpyridin-1-ium is sourced from PubChem (CID 69394551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).