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

C65H84N8O — CID 159520981

IUPAC1-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
SMILESC=[N+]1C=CC(C)=C[CH-]1.CC1=CCC=N1.CC1=CCN=C1.CCc1ccc(C)cc1.Cc1cccc(CN)c1.Cc1ccccc1.Cc1ccccc1.Cc1cnc[nH]1.Cc1cocn1.[H]/N=C(\C)c1ccc(C)cc1
InChIInChI=1S/C9H11N.C9H12.C8H11N.C7H9N.2C7H8.2C5H7N.C4H6N2.C4H5NO/c1-7-3-5-9(6-4-7)8(2)10;1-3-9-6-4-8(2)5-7-9;1-7-3-2-4-8(5-7)6-9;1-7-3-5-8(2)6-4-7;2*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/h3-6,10H,1-2H3;4-7H,3H2,1-2H3;2-5H,6,9H2,1H3;3-6H,2H2,1H3;2*2-6H,1H3;2,4H,3H2,1H3;3-4H,2H2,1H3;2-3H,1H3,(H,5,6);2-3H,1H3/b10-8+;;;;;;;;;
InChIKeyMBUFWJIWTALCQT-JYQPCUPTSA-N
MW993.44 g/mol
LogP15.80
Rot. Bonds3

About 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

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 (PubChem CID 159520981) has the molecular formula C65H84N8O and a molecular weight of 993.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID159520981
Molecular FormulaC65H84N8O
Molecular Weight993.44 g/mol
Exact Mass992.68
IUPAC Name1-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
SMILESC=[N+]1C=CC(C)=C[CH-]1.CC1=CCC=N1.CC1=CCN=C1.CCc1ccc(C)cc1.Cc1cccc(CN)c1.Cc1ccccc1.Cc1ccccc1.Cc1cnc[nH]1.Cc1cocn1.[H]/N=C(\C)c1ccc(C)cc1
InChIInChI=1S/C9H11N.C9H12.C8H11N.C7H9N.2C7H8.2C5H7N.C4H6N2.C4H5NO/c1-7-3-5-9(6-4-7)8(2)10;1-3-9-6-4-8(2)5-7-9;1-7-3-2-4-8(5-7)6-9;1-7-3-5-8(2)6-4-7;2*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/h3-6,10H,1-2H3;4-7H,3H2,1-2H3;2-5H,6,9H2,1H3;3-6H,2H2,1H3;2*2-6H,1H3;2,4H,3H2,1H3;3-4H,2H2,1H3;2-3H,1H3,(H,5,6);2-3H,1H3/b10-8+;;;;;;;;;
InChIKeyMBUFWJIWTALCQT-JYQPCUPTSA-N
XLogP15.80
TPSA132.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500993.44
LogP ≤ 515.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=[N+]1C=CC(C)=C[CH-]1.CC1=CCC=N1.CC1=CCN=C1.CCc1ccc(C)cc1.Cc1cccc(CN)c1.Cc1ccccc1.Cc1ccccc1.Cc1cnc[nH]1.Cc1cocn1.[H]/N=C(\C)c1ccc(C)cc1.
What is the InChIKey of 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?
The InChIKey is MBUFWJIWTALCQT-JYQPCUPTSA-N. The full InChI is InChI=1S/C9H11N.C9H12.C8H11N.C7H9N.2C7H8.2C5H7N.C4H6N2.C4H5NO/c1-7-3-5-9(6-4-7)8(2)10;1-3-9-6-4-8(2)5-7-9;1-7-3-2-4-8(5-7)6-9;1-7-3-5-8(2)6-4-7;2*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/h3-6,10H,1-2H3;4-7H,3H2,1-2H3;2-5H,6,9H2,1H3;3-6H,2H2,1H3;2*2-6H,1H3;2,4H,3H2,1H3;3-4H,2H2,1H3;2-3H,1H3,(H,5,6);2-3H,1H3/b10-8+;;;;;;;;;.
What are the key properties of 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?
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 has a molecular weight of 993.44 g/mol, XLogP of 15.80, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159520981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).