3,4-di(nonadecyl)-1-(1-phenylpropyl)pyridin-1-ium

C52H92N+ — CID 69397613

IUPAC3,4-di(nonadecyl)-1-(1-phenylpropyl)pyridin-1-ium
SMILESCCCCCCCCCCCCCCCCCCCc1cc[n+](C(CC)c2ccccc2)cc1CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C52H92N/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-42-49-46-47-53(52(6-3)50-43-40-37-41-44-50)48-51(49)45-39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h37,40-41,43-44,46-48,52H,4-36,38-39,42,45H2,1-3H3/q+1
InChIKeyAJZBAOOMHKHTML-UHFFFAOYSA-N
MW731.32 g/mol
LogP17.36
Rot. Bonds39

About 3,4-di(nonadecyl)-1-(1-phenylpropyl)pyridin-1-ium

3,4-di(nonadecyl)-1-(1-phenylpropyl)pyridin-1-ium (PubChem CID 69397613) has the molecular formula C52H92N+ and a molecular weight of 731.32 g/mol. Its IUPAC name is 3,4-di(nonadecyl)-1-(1-phenylpropyl)pyridin-1-ium.

Molecular Properties

Compound Name3,4-di(nonadecyl)-1-(1-phenylpropyl)pyridin-1-ium
PubChem CID69397613
Molecular FormulaC52H92N+
Molecular Weight731.32 g/mol
Exact Mass730.72
IUPAC Name3,4-di(nonadecyl)-1-(1-phenylpropyl)pyridin-1-ium
SMILESCCCCCCCCCCCCCCCCCCCc1cc[n+](C(CC)c2ccccc2)cc1CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C52H92N/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-42-49-46-47-53(52(6-3)50-43-40-37-41-44-50)48-51(49)45-39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h37,40-41,43-44,46-48,52H,4-36,38-39,42,45H2,1-3H3/q+1
InChIKeyAJZBAOOMHKHTML-UHFFFAOYSA-N
XLogP17.36
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds39
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.32
LogP ≤ 517.36
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-hexadecyl-1-(1-phenylpropyl)pyridin-1-ium
CID 69389854
3,5-didecyl-1-(1-phenylpropyl)pyridin-1-ium
CID 69387521
3,4-di(heptadecyl)-1-propan-2-ylpyridin-1-ium
CID 69396319
3,4-di(nonyl)-1-phenylpyridin-1-ium
CID 69397203
1-(1-phenylpropyl)-4-propylpyridin-1-ium
CID 69394249
3,4-dihexyl-1-(3-phenylpropyl)pyridin-1-ium
CID 69395347
3,4-didodecyl-1-(3-phenylpropyl)pyridin-1-ium
CID 69397188
1-butyl-3,4-didodecylpyridin-1-ium
CID 69389005
1-heptyl-3,4-dioctadecylpyridin-1-ium
CID 69395112
3,4-diheptyl-1-pentylpyridin-1-ium
CID 69397631
3,4-di(pentadecyl)-1-pentylpyridin-1-ium
CID 69392745
3,4-di(pentadecyl)-1-undecylpyridin-1-ium
CID 69389970

Frequently Asked Questions

What is the IUPAC name of 3,4-di(nonadecyl)-1-(1-phenylpropyl)pyridin-1-ium?
The IUPAC name of 3,4-di(nonadecyl)-1-(1-phenylpropyl)pyridin-1-ium (CID 69397613) is 3,4-di(nonadecyl)-1-(1-phenylpropyl)pyridin-1-ium.
What is the SMILES notation for 3,4-di(nonadecyl)-1-(1-phenylpropyl)pyridin-1-ium?
The canonical SMILES for 3,4-di(nonadecyl)-1-(1-phenylpropyl)pyridin-1-ium is CCCCCCCCCCCCCCCCCCCc1cc[n+](C(CC)c2ccccc2)cc1CCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 3,4-di(nonadecyl)-1-(1-phenylpropyl)pyridin-1-ium?
The InChIKey is AJZBAOOMHKHTML-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H92N/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-42-49-46-47-53(52(6-3)50-43-40-37-41-44-50)48-51(49)45-39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h37,40-41,43-44,46-48,52H,4-36,38-39,42,45H2,1-3H3/q+1.
What are the key properties of 3,4-di(nonadecyl)-1-(1-phenylpropyl)pyridin-1-ium?
3,4-di(nonadecyl)-1-(1-phenylpropyl)pyridin-1-ium has a molecular weight of 731.32 g/mol, XLogP of 17.36, 39 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-di(nonadecyl)-1-(1-phenylpropyl)pyridin-1-ium is sourced from PubChem (CID 69397613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).