4-[4-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium

C27H30N+ — CID 170089897

IUPAC4-[4-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
SMILESCc1ccccc1-c1cc(-c2ccc(C3CC4CCCC4C3)cc2)cc[n+]1C
InChIInChI=1S/C27H30N/c1-19-6-3-4-9-26(19)27-18-24(14-15-28(27)2)20-10-12-21(13-11-20)25-16-22-7-5-8-23(22)17-25/h3-4,6,9-15,18,22-23,25H,5,7-8,16-17H2,1-2H3/q+1
InChIKeyHCUIPZJFAWGMEI-UHFFFAOYSA-N
MW368.54 g/mol
LogP6.45
Rot. Bonds3

About 4-[4-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium

4-[4-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium (PubChem CID 170089897) has the molecular formula C27H30N+ and a molecular weight of 368.54 g/mol. Its IUPAC name is 4-[4-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium.

Molecular Properties

Compound Name4-[4-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
PubChem CID170089897
Molecular FormulaC27H30N+
Molecular Weight368.54 g/mol
Exact Mass368.24
IUPAC Name4-[4-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
SMILESCc1ccccc1-c1cc(-c2ccc(C3CC4CCCC4C3)cc2)cc[n+]1C
InChIInChI=1S/C27H30N/c1-19-6-3-4-9-26(19)27-18-24(14-15-28(27)2)20-10-12-21(13-11-20)25-16-22-7-5-8-23(22)17-25/h3-4,6,9-15,18,22-23,25H,5,7-8,16-17H2,1-2H3/q+1
InChIKeyHCUIPZJFAWGMEI-UHFFFAOYSA-N
XLogP6.45
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.54
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[4-(4,4-dimethylcyclohexyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 140777994
4-[4-(3-cyclohexylcyclopentyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-[4-(4-cyclopentylcyclohexyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-[4-(3-cyclopentylcyclopentyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-[4-(1,1-dideuterioheptyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 158414982
4-[4-(3-deuterio-3-bicyclo[3.1.1]heptanyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 166564143
4-(3-cyclohexylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-(4-cyclohexylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-(3-cyclopentylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-(4-cyclopentylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-(3,5-dimethylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 163702671
4-[4-(4-cyclopentylcyclohexyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-[4-(1,1-dideuterioheptyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 159774603
5-[4-(3-cyclopentylcyclopentyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 140777940
4-[4-(1-deuterio-3,3,4,4-tetramethylcyclopentyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 166563835
4-[4-(1,2,2,3,3,4,5,5,6,6-decadeuterio-4-methylcyclohexyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 161092221
4-[4-(1-adamantyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 140777868
4-(4-cyclopentylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-[4-(2,2-dimethylpropyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-(4-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-phenylpyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-(4-propan-2-ylphenyl)pyridin-1-ium
CID 162265556
4-[6-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl)naphthalen-2-yl]-5-cyclohexyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 140830105
1-methyl-2-(2-methylphenyl)-4-pyridin-4-ylpyridin-1-ium
CID 58421065

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium?
The IUPAC name of 4-[4-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium (CID 170089897) is 4-[4-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium.
What is the SMILES notation for 4-[4-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium?
The canonical SMILES for 4-[4-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium is Cc1ccccc1-c1cc(-c2ccc(C3CC4CCCC4C3)cc2)cc[n+]1C.
What is the InChIKey of 4-[4-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium?
The InChIKey is HCUIPZJFAWGMEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N/c1-19-6-3-4-9-26(19)27-18-24(14-15-28(27)2)20-10-12-21(13-11-20)25-16-22-7-5-8-23(22)17-25/h3-4,6,9-15,18,22-23,25H,5,7-8,16-17H2,1-2H3/q+1.
What are the key properties of 4-[4-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium?
4-[4-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium has a molecular weight of 368.54 g/mol, XLogP of 6.45, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium is sourced from PubChem (CID 170089897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).