1,4-dimethylpyridin-1-ium;1-ethyl-4-methylbenzene;4-methylbenzenecarboximidamide;5-methyl-1H-imidazole;4-methyl-1,3-oxazole;(3-methylphenyl)methanamine;4-methyl-2H-pyrrole;5-methyl-3H-pyrrole;toluene

C71H92N9O+ — CID 158496136

IUPAC1,4-dimethylpyridin-1-ium;1-ethyl-4-methylbenzene;4-methylbenzenecarboximidamide;5-methyl-1H-imidazole;4-methyl-1,3-oxazole;(3-methylphenyl)methanamine;4-methyl-2H-pyrrole;5-methyl-3H-pyrrole;toluene
SMILESCC1=CCC=N1.CC1=CCN=C1.CCc1ccc(C)cc1.Cc1cc[n+](C)cc1.Cc1cccc(CN)c1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1cnc[nH]1.Cc1cocn1.[H]/N=C(\N)c1ccc(C)cc1
InChIInChI=1S/C9H12.C8H10N2.C8H11N.C7H10N.3C7H8.2C5H7N.C4H6N2.C4H5NO/c1-3-9-6-4-8(2)5-7-9;1-6-2-4-7(5-3-6)8(9)10;1-7-3-2-4-8(5-7)6-9;1-7-3-5-8(2)6-4-7;3*1-7-5-3-2-4-6-7;1-5-2-3-6-4-5;1-5-3-2-4-6-5;1-4-2-5-3-6-4;1-4-2-6-3-5-4/h4-7H,3H2,1-2H3;2-5H,1H3,(H3,9,10);2-5H,6,9H2,1H3;3-6H,1-2H3;3*2-6H,1H3;2,4H,3H2,1H3;3-4H,2H2,1H3;2-3H,1H3,(H,5,6);2-3H,1H3/q;;;+1;;;;;;;
InChIKeySPPVQRDGGFMWCK-UHFFFAOYSA-N
MW1087.58 g/mol
LogP16.18
Rot. Bonds3

About 1,4-dimethylpyridin-1-ium;1-ethyl-4-methylbenzene;4-methylbenzenecarboximidamide;5-methyl-1H-imidazole;4-methyl-1,3-oxazole;(3-methylphenyl)methanamine;4-methyl-2H-pyrrole;5-methyl-3H-pyrrole;toluene

1,4-dimethylpyridin-1-ium;1-ethyl-4-methylbenzene;4-methylbenzenecarboximidamide;5-methyl-1H-imidazole;4-methyl-1,3-oxazole;(3-methylphenyl)methanamine;4-methyl-2H-pyrrole;5-methyl-3H-pyrrole;toluene (PubChem CID 158496136) has the molecular formula C71H92N9O+ and a molecular weight of 1087.58 g/mol. Its IUPAC name is 1,4-dimethylpyridin-1-ium;1-ethyl-4-methylbenzene;4-methylbenzenecarboximidamide;5-methyl-1H-imidazole;4-methyl-1,3-oxazole;(3-methylphenyl)methanamine;4-methyl-2H-pyrrole;5-methyl-3H-pyrrole;toluene.

Molecular Properties

Compound Name1,4-dimethylpyridin-1-ium;1-ethyl-4-methylbenzene;4-methylbenzenecarboximidamide;5-methyl-1H-imidazole;4-methyl-1,3-oxazole;(3-methylphenyl)methanamine;4-methyl-2H-pyrrole;5-methyl-3H-pyrrole;toluene
PubChem CID158496136
Molecular FormulaC71H92N9O+
Molecular Weight1087.58 g/mol
Exact Mass1086.74
IUPAC Name1,4-dimethylpyridin-1-ium;1-ethyl-4-methylbenzene;4-methylbenzenecarboximidamide;5-methyl-1H-imidazole;4-methyl-1,3-oxazole;(3-methylphenyl)methanamine;4-methyl-2H-pyrrole;5-methyl-3H-pyrrole;toluene
SMILESCC1=CCC=N1.CC1=CCN=C1.CCc1ccc(C)cc1.Cc1cc[n+](C)cc1.Cc1cccc(CN)c1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1cnc[nH]1.Cc1cocn1.[H]/N=C(\N)c1ccc(C)cc1
InChIInChI=1S/C9H12.C8H10N2.C8H11N.C7H10N.3C7H8.2C5H7N.C4H6N2.C4H5NO/c1-3-9-6-4-8(2)5-7-9;1-6-2-4-7(5-3-6)8(9)10;1-7-3-2-4-8(5-7)6-9;1-7-3-5-8(2)6-4-7;3*1-7-5-3-2-4-6-7;1-5-2-3-6-4-5;1-5-3-2-4-6-5;1-4-2-5-3-6-4;1-4-2-6-3-5-4/h4-7H,3H2,1-2H3;2-5H,1H3,(H3,9,10);2-5H,6,9H2,1H3;3-6H,1-2H3;3*2-6H,1H3;2,4H,3H2,1H3;3-4H,2H2,1H3;2-3H,1H3,(H,5,6);2-3H,1H3/q;;;+1;;;;;;;
InChIKeySPPVQRDGGFMWCK-UHFFFAOYSA-N
XLogP16.18
TPSA159.20 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001087.58
LogP ≤ 516.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1,4-dimethylpyridin-1-ium;1-ethyl-4-methylbenzene;4-methylbenzenecarboximidamide;5-methyl-1H-imidazole;4-methyl-1,3-oxazole;(3-methylphenyl)methanamine;4-methyl-2H-pyrrole;5-methyl-3H-pyrrole;toluene with MolForge

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Related Compounds

4-[[4-(4-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazol-1-yl]methyl]-1,3-oxazole
CID 139552387
methane;3-methylbutylazanium;3-(3-methylbutyl)-1,3-oxazol-3-ium;3-[(4-propan-2-ylphenyl)methyl]-1H-imidazol-3-ium;1-(4-propan-2-ylphenyl)pyridin-1-ium
CID 157074248
methane;1-(3-methylbutyl)pyridin-1-ium;3-[(4-propan-2-ylcyclohexyl)methyl]-1,3-oxazol-3-ium;3-propan-2-yl-1H-imidazol-3-ium;3-[[3-propan-2-yl-5-(3H-pyrrol-1-ium-1-ylmethyl)phenyl]methyl]-1H-imidazol-3-ium
CID 157772120
methane;3-(3-methylbutyl)-1,3-oxazol-3-ium;methyl(3-methylbutyl)azanium;3-[(4-propan-2-ylphenyl)methyl]-1H-imidazol-3-ium;1-(4-propan-2-ylphenyl)pyridin-1-ium
CID 158012445
1-ethyl-4-methylbenzene;5-methyl-1H-imidazole;4-methyl-1-methylidene-2H-pyridin-1-ium-2-ide;4-methyl-1,3-oxazole;1-(4-methylphenyl)ethanimine;(3-methylphenyl)methanamine;4-methyl-2H-pyrrole;5-methyl-3H-pyrrole;toluene
CID 159520981
3-methylbutylazanium;3-(3-methylbutyl)-1,3-oxazol-3-ium;3-[(4-propan-2-ylphenyl)methyl]-1H-imidazol-3-ium;1-(4-propan-2-ylphenyl)pyridin-1-ium
CID 160127801
benzene;ethylbenzene;1H-imidazole;methane;1-methylpyridin-1-ium;1,3-oxazole;1-phenylethanimine;2H-pyrrole;3H-pyrrole
CID 160496347
1-benzyl-4-[[(1-benzylimidazol-4-yl)methyltetrasulfanyl]methyl]imidazole;3-[(benzyltetrasulfanyl)methyl]pyridine;2-ethyl-5-[[(5-ethyl-2-pyridinyl)methyltetrasulfanyl]methyl]pyridine;5-[(3H-pyrrol-5-ylmethyltetrasulfanyl)methyl]-1H-imidazole;4-[(3H-pyrrol-5-ylmethyltetrasulfanyl)methyl]-1,3-oxazole;5-[(3H-1,2,4-triazol-5-ylmethyltetrasulfanyl)methyl]-2H-tetrazole
CID 160870138
N-[[4-(aminomethyl)-1,3-oxazol-5-yl]methyl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine;N-(1H-benzimidazol-2-ylmethyl)-N-[[2,4-bis(aminomethyl)phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 161462105
1-tert-butylcyclopenta-1,3-diene;5-tert-butyl-1H-imidazole;6-tert-butyl-3H-indole;5-tert-butyl-1,3-oxazole;2-tert-butylpyridine
CID 161512515
1,4-dimethylpyridin-1-ium;1-ethyl-4-methylbenzene;4-methyl-1,3-oxazole;1-(4-methylphenyl)ethanimine;(3-methylphenyl)methanamine;4-methyl-2H-pyrrole;bis(5-methyl-3H-pyrrole);toluene
CID 161558260
methane;3-methylbutylazanium;3-(3-methylbutyl)-1,3-oxazol-3-ium;3-[(4-propan-2-ylphenyl)methyl]-1H-imidazol-3-ium;1-(4-propan-2-ylphenyl)pyridin-1-ium
CID 161558965

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethylpyridin-1-ium;1-ethyl-4-methylbenzene;4-methylbenzenecarboximidamide;5-methyl-1H-imidazole;4-methyl-1,3-oxazole;(3-methylphenyl)methanamine;4-methyl-2H-pyrrole;5-methyl-3H-pyrrole;toluene?
The IUPAC name of 1,4-dimethylpyridin-1-ium;1-ethyl-4-methylbenzene;4-methylbenzenecarboximidamide;5-methyl-1H-imidazole;4-methyl-1,3-oxazole;(3-methylphenyl)methanamine;4-methyl-2H-pyrrole;5-methyl-3H-pyrrole;toluene (CID 158496136) is 1,4-dimethylpyridin-1-ium;1-ethyl-4-methylbenzene;4-methylbenzenecarboximidamide;5-methyl-1H-imidazole;4-methyl-1,3-oxazole;(3-methylphenyl)methanamine;4-methyl-2H-pyrrole;5-methyl-3H-pyrrole;toluene.
What is the SMILES notation for 1,4-dimethylpyridin-1-ium;1-ethyl-4-methylbenzene;4-methylbenzenecarboximidamide;5-methyl-1H-imidazole;4-methyl-1,3-oxazole;(3-methylphenyl)methanamine;4-methyl-2H-pyrrole;5-methyl-3H-pyrrole;toluene?
The canonical SMILES for 1,4-dimethylpyridin-1-ium;1-ethyl-4-methylbenzene;4-methylbenzenecarboximidamide;5-methyl-1H-imidazole;4-methyl-1,3-oxazole;(3-methylphenyl)methanamine;4-methyl-2H-pyrrole;5-methyl-3H-pyrrole;toluene is CC1=CCC=N1.CC1=CCN=C1.CCc1ccc(C)cc1.Cc1cc[n+](C)cc1.Cc1cccc(CN)c1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1cnc[nH]1.Cc1cocn1.[H]/N=C(\N)c1ccc(C)cc1.
What is the InChIKey of 1,4-dimethylpyridin-1-ium;1-ethyl-4-methylbenzene;4-methylbenzenecarboximidamide;5-methyl-1H-imidazole;4-methyl-1,3-oxazole;(3-methylphenyl)methanamine;4-methyl-2H-pyrrole;5-methyl-3H-pyrrole;toluene?
The InChIKey is SPPVQRDGGFMWCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12.C8H10N2.C8H11N.C7H10N.3C7H8.2C5H7N.C4H6N2.C4H5NO/c1-3-9-6-4-8(2)5-7-9;1-6-2-4-7(5-3-6)8(9)10;1-7-3-2-4-8(5-7)6-9;1-7-3-5-8(2)6-4-7;3*1-7-5-3-2-4-6-7;1-5-2-3-6-4-5;1-5-3-2-4-6-5;1-4-2-5-3-6-4;1-4-2-6-3-5-4/h4-7H,3H2,1-2H3;2-5H,1H3,(H3,9,10);2-5H,6,9H2,1H3;3-6H,1-2H3;3*2-6H,1H3;2,4H,3H2,1H3;3-4H,2H2,1H3;2-3H,1H3,(H,5,6);2-3H,1H3/q;;;+1;;;;;;;.
What are the key properties of 1,4-dimethylpyridin-1-ium;1-ethyl-4-methylbenzene;4-methylbenzenecarboximidamide;5-methyl-1H-imidazole;4-methyl-1,3-oxazole;(3-methylphenyl)methanamine;4-methyl-2H-pyrrole;5-methyl-3H-pyrrole;toluene?
1,4-dimethylpyridin-1-ium;1-ethyl-4-methylbenzene;4-methylbenzenecarboximidamide;5-methyl-1H-imidazole;4-methyl-1,3-oxazole;(3-methylphenyl)methanamine;4-methyl-2H-pyrrole;5-methyl-3H-pyrrole;toluene has a molecular weight of 1087.58 g/mol, XLogP of 16.18, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethylpyridin-1-ium;1-ethyl-4-methylbenzene;4-methylbenzenecarboximidamide;5-methyl-1H-imidazole;4-methyl-1,3-oxazole;(3-methylphenyl)methanamine;4-methyl-2H-pyrrole;5-methyl-3H-pyrrole;toluene is sourced from PubChem (CID 158496136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).