3,4-di(nonyl)-1-phenylpyridin-1-ium

C29H46N+ — CID 69397203

IUPAC3,4-di(nonyl)-1-phenylpyridin-1-ium
SMILESCCCCCCCCCc1cc[n+](-c2ccccc2)cc1CCCCCCCCC
InChIInChI=1S/C29H46N/c1-3-5-7-9-11-13-16-20-27-24-25-30(29-22-18-15-19-23-29)26-28(27)21-17-14-12-10-8-6-4-2/h15,18-19,22-26H,3-14,16-17,20-21H2,1-2H3/q+1
InChIKeyBHISGKGQOVIRSS-UHFFFAOYSA-N
MW408.69 g/mol
LogP8.55
Rot. Bonds17

About 3,4-di(nonyl)-1-phenylpyridin-1-ium

3,4-di(nonyl)-1-phenylpyridin-1-ium (PubChem CID 69397203) has the molecular formula C29H46N+ and a molecular weight of 408.69 g/mol. Its IUPAC name is 3,4-di(nonyl)-1-phenylpyridin-1-ium.

Molecular Properties

Compound Name3,4-di(nonyl)-1-phenylpyridin-1-ium
PubChem CID69397203
Molecular FormulaC29H46N+
Molecular Weight408.69 g/mol
Exact Mass408.36
IUPAC Name3,4-di(nonyl)-1-phenylpyridin-1-ium
SMILESCCCCCCCCCc1cc[n+](-c2ccccc2)cc1CCCCCCCCC
InChIInChI=1S/C29H46N/c1-3-5-7-9-11-13-16-20-27-24-25-30(29-22-18-15-19-23-29)26-28(27)21-17-14-12-10-8-6-4-2/h15,18-19,22-26H,3-14,16-17,20-21H2,1-2H3/q+1
InChIKeyBHISGKGQOVIRSS-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-di(nonyl)-1-phenylpyridin-1-ium
CID 69394551
1,2-di(undecyl)benzene
CID 3019479
1-dodecyl-2-hexylbenzene
CID 19371073
1-nonyl-2-pentylbenzene
CID 54050070
1-hexadecyl-2-pentylbenzene
CID 53438584
1,2-di(nonadecyl)benzene
CID 101289987
1-methyl-3,4-di(pentadecyl)pyridin-1-ium
CID 69388819
3,4-dihexyl-1-(3-phenylpropyl)pyridin-1-ium
CID 69395347
3,4-didodecyl-1-(3-phenylpropyl)pyridin-1-ium
CID 69397188
1,2-dihexylbenzene;hydrate
CID 172833093
3,4-di(nonadecyl)-1-(1-phenylpropyl)pyridin-1-ium
CID 69397613

Frequently Asked Questions

What is the IUPAC name of 3,4-di(nonyl)-1-phenylpyridin-1-ium?
The IUPAC name of 3,4-di(nonyl)-1-phenylpyridin-1-ium (CID 69397203) is 3,4-di(nonyl)-1-phenylpyridin-1-ium.
What is the SMILES notation for 3,4-di(nonyl)-1-phenylpyridin-1-ium?
The canonical SMILES for 3,4-di(nonyl)-1-phenylpyridin-1-ium is CCCCCCCCCc1cc[n+](-c2ccccc2)cc1CCCCCCCCC.
What is the InChIKey of 3,4-di(nonyl)-1-phenylpyridin-1-ium?
The InChIKey is BHISGKGQOVIRSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46N/c1-3-5-7-9-11-13-16-20-27-24-25-30(29-22-18-15-19-23-29)26-28(27)21-17-14-12-10-8-6-4-2/h15,18-19,22-26H,3-14,16-17,20-21H2,1-2H3/q+1.
What are the key properties of 3,4-di(nonyl)-1-phenylpyridin-1-ium?
3,4-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 3,4-di(nonyl)-1-phenylpyridin-1-ium is sourced from PubChem (CID 69397203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).