1-heptyl-2,3,5,6-tetraphenylpyridin-1-ium

C36H36N+ — CID 3734324

IUPAC1-heptyl-2,3,5,6-tetraphenylpyridin-1-ium
SMILESCCCCCCC[n+]1c(-c2ccccc2)c(-c2ccccc2)cc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C36H36N/c1-2-3-4-5-18-27-37-35(31-23-14-8-15-24-31)33(29-19-10-6-11-20-29)28-34(30-21-12-7-13-22-30)36(37)32-25-16-9-17-26-32/h6-17,19-26,28H,2-5,18,27H2,1H3/q+1
InChIKeyZBCCNFSRYPVIDW-UHFFFAOYSA-N
MW482.69 g/mol
LogP9.61
Rot. Bonds10

About 1-heptyl-2,3,5,6-tetraphenylpyridin-1-ium

1-heptyl-2,3,5,6-tetraphenylpyridin-1-ium (PubChem CID 3734324) has the molecular formula C36H36N+ and a molecular weight of 482.69 g/mol. Its IUPAC name is 1-heptyl-2,3,5,6-tetraphenylpyridin-1-ium.

Molecular Properties

Compound Name1-heptyl-2,3,5,6-tetraphenylpyridin-1-ium
PubChem CID3734324
Molecular FormulaC36H36N+
Molecular Weight482.69 g/mol
Exact Mass482.28
IUPAC Name1-heptyl-2,3,5,6-tetraphenylpyridin-1-ium
SMILESCCCCCCC[n+]1c(-c2ccccc2)c(-c2ccccc2)cc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C36H36N/c1-2-3-4-5-18-27-37-35(31-23-14-8-15-24-31)33(29-19-10-6-11-20-29)28-34(30-21-12-7-13-22-30)36(37)32-25-16-9-17-26-32/h6-17,19-26,28H,2-5,18,27H2,1H3/q+1
InChIKeyZBCCNFSRYPVIDW-UHFFFAOYSA-N
XLogP9.61
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.69
LogP ≤ 59.61
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

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CID 12564811
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1-heptyl-2,4-diphenyl-5,6-dihydrobenzo[h]quinolin-1-ium
CID 3797415
2-octyl-13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene tetrafluoroborate
CID 13350208
10-octadecylacridin-10-ium
CID 19067410
13-hexyl-2-phenyl-13-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene
CID 102026637
2-methyl-4-octyl-3-phenyl-1H-1,2,4-triazol-4-ium-5-thione
CID 18721225
2,3-bis(1-hexylpyridin-1-ium-4-yl)-1-methylpyridin-1-ium
CID 140885398
2-octylazulene
CID 101406191
hexakis(decane);ethylbenzene
CID 173398562
4-(dibutylamino)-2,6-diphenylphenol
CID 22095865
1-hexyl-4-(2-phenylphenyl)benzene;sulfane
CID 158588704

Frequently Asked Questions

What is the IUPAC name of 1-heptyl-2,3,5,6-tetraphenylpyridin-1-ium?
The IUPAC name of 1-heptyl-2,3,5,6-tetraphenylpyridin-1-ium (CID 3734324) is 1-heptyl-2,3,5,6-tetraphenylpyridin-1-ium.
What is the SMILES notation for 1-heptyl-2,3,5,6-tetraphenylpyridin-1-ium?
The canonical SMILES for 1-heptyl-2,3,5,6-tetraphenylpyridin-1-ium is CCCCCCC[n+]1c(-c2ccccc2)c(-c2ccccc2)cc(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of 1-heptyl-2,3,5,6-tetraphenylpyridin-1-ium?
The InChIKey is ZBCCNFSRYPVIDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N/c1-2-3-4-5-18-27-37-35(31-23-14-8-15-24-31)33(29-19-10-6-11-20-29)28-34(30-21-12-7-13-22-30)36(37)32-25-16-9-17-26-32/h6-17,19-26,28H,2-5,18,27H2,1H3/q+1.
What are the key properties of 1-heptyl-2,3,5,6-tetraphenylpyridin-1-ium?
1-heptyl-2,3,5,6-tetraphenylpyridin-1-ium has a molecular weight of 482.69 g/mol, XLogP of 9.61, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptyl-2,3,5,6-tetraphenylpyridin-1-ium is sourced from PubChem (CID 3734324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).