1,3-dichloro-2-methylbenzene;3,5-dichloro-4-methyl-1-oxidopyridin-1-ium;3,5-dichloro-4-methylpyridine;1-methylimidazole;5-methyl-1H-imidazole;3-methylpyridine;4-methylpyridine;3,4,5-trimethylpyridine

C47H53Cl6N9O — CID 159706738

IUPAC1,3-dichloro-2-methylbenzene;3,5-dichloro-4-methyl-1-oxidopyridin-1-ium;3,5-dichloro-4-methylpyridine;1-methylimidazole;5-methyl-1H-imidazole;3-methylpyridine;4-methylpyridine;3,4,5-trimethylpyridine
SMILESCc1c(Cl)c[n+]([O-])cc1Cl.Cc1c(Cl)cccc1Cl.Cc1c(Cl)cncc1Cl.Cc1cccnc1.Cc1ccncc1.Cc1cnc[nH]1.Cc1cncc(C)c1C.Cn1ccnc1
InChIInChI=1S/C8H11N.C7H6Cl2.C6H5Cl2NO.C6H5Cl2N.2C6H7N.2C4H6N2/c1-6-4-9-5-7(2)8(6)3;1-5-6(8)3-2-4-7(5)9;1-4-5(7)2-9(10)3-6(4)8;1-4-5(7)2-9-3-6(4)8;1-6-2-4-7-5-3-6;1-6-3-2-4-7-5-6;1-4-2-5-3-6-4;1-6-3-2-5-4-6/h4-5H,1-3H3;2-4H,1H3;2-3H,1H3;2-3H,1H3;2*2-5H,1H3;2-3H,1H3,(H,5,6);2-4H,1H3
InChIKeyMYHQUNCPPUVXSH-UHFFFAOYSA-N
MW972.72 g/mol
LogP13.86
Rot. Bonds

About 1,3-dichloro-2-methylbenzene;3,5-dichloro-4-methyl-1-oxidopyridin-1-ium;3,5-dichloro-4-methylpyridine;1-methylimidazole;5-methyl-1H-imidazole;3-methylpyridine;4-methylpyridine;3,4,5-trimethylpyridine

1,3-dichloro-2-methylbenzene;3,5-dichloro-4-methyl-1-oxidopyridin-1-ium;3,5-dichloro-4-methylpyridine;1-methylimidazole;5-methyl-1H-imidazole;3-methylpyridine;4-methylpyridine;3,4,5-trimethylpyridine (PubChem CID 159706738) has the molecular formula C47H53Cl6N9O and a molecular weight of 972.72 g/mol. Its IUPAC name is 1,3-dichloro-2-methylbenzene;3,5-dichloro-4-methyl-1-oxidopyridin-1-ium;3,5-dichloro-4-methylpyridine;1-methylimidazole;5-methyl-1H-imidazole;3-methylpyridine;4-methylpyridine;3,4,5-trimethylpyridine.

Molecular Properties

Compound Name1,3-dichloro-2-methylbenzene;3,5-dichloro-4-methyl-1-oxidopyridin-1-ium;3,5-dichloro-4-methylpyridine;1-methylimidazole;5-methyl-1H-imidazole;3-methylpyridine;4-methylpyridine;3,4,5-trimethylpyridine
PubChem CID159706738
Molecular FormulaC47H53Cl6N9O
Molecular Weight972.72 g/mol
Exact Mass969.25
IUPAC Name1,3-dichloro-2-methylbenzene;3,5-dichloro-4-methyl-1-oxidopyridin-1-ium;3,5-dichloro-4-methylpyridine;1-methylimidazole;5-methyl-1H-imidazole;3-methylpyridine;4-methylpyridine;3,4,5-trimethylpyridine
SMILESCc1c(Cl)c[n+]([O-])cc1Cl.Cc1c(Cl)cccc1Cl.Cc1c(Cl)cncc1Cl.Cc1cccnc1.Cc1ccncc1.Cc1cnc[nH]1.Cc1cncc(C)c1C.Cn1ccnc1
InChIInChI=1S/C8H11N.C7H6Cl2.C6H5Cl2NO.C6H5Cl2N.2C6H7N.2C4H6N2/c1-6-4-9-5-7(2)8(6)3;1-5-6(8)3-2-4-7(5)9;1-4-5(7)2-9(10)3-6(4)8;1-4-5(7)2-9-3-6(4)8;1-6-2-4-7-5-3-6;1-6-3-2-4-7-5-6;1-4-2-5-3-6-4;1-6-3-2-5-4-6/h4-5H,1-3H3;2-4H,1H3;2-3H,1H3;2-3H,1H3;2*2-5H,1H3;2-3H,1H3,(H,5,6);2-4H,1H3
InChIKeyMYHQUNCPPUVXSH-UHFFFAOYSA-N
XLogP13.86
TPSA125.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500972.72
LogP ≤ 513.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dichloro-2-methylbenzene;3,5-dichloro-4-methyl-1-oxidopyridin-1-ium;3,5-dichloro-4-methylpyridine;1-methylimidazole;5-methyl-1H-imidazole;3-methylpyridine;4-methylpyridine;3,4,5-trimethylpyridine?
The IUPAC name of 1,3-dichloro-2-methylbenzene;3,5-dichloro-4-methyl-1-oxidopyridin-1-ium;3,5-dichloro-4-methylpyridine;1-methylimidazole;5-methyl-1H-imidazole;3-methylpyridine;4-methylpyridine;3,4,5-trimethylpyridine (CID 159706738) is 1,3-dichloro-2-methylbenzene;3,5-dichloro-4-methyl-1-oxidopyridin-1-ium;3,5-dichloro-4-methylpyridine;1-methylimidazole;5-methyl-1H-imidazole;3-methylpyridine;4-methylpyridine;3,4,5-trimethylpyridine.
What is the SMILES notation for 1,3-dichloro-2-methylbenzene;3,5-dichloro-4-methyl-1-oxidopyridin-1-ium;3,5-dichloro-4-methylpyridine;1-methylimidazole;5-methyl-1H-imidazole;3-methylpyridine;4-methylpyridine;3,4,5-trimethylpyridine?
The canonical SMILES for 1,3-dichloro-2-methylbenzene;3,5-dichloro-4-methyl-1-oxidopyridin-1-ium;3,5-dichloro-4-methylpyridine;1-methylimidazole;5-methyl-1H-imidazole;3-methylpyridine;4-methylpyridine;3,4,5-trimethylpyridine is Cc1c(Cl)c[n+]([O-])cc1Cl.Cc1c(Cl)cccc1Cl.Cc1c(Cl)cncc1Cl.Cc1cccnc1.Cc1ccncc1.Cc1cnc[nH]1.Cc1cncc(C)c1C.Cn1ccnc1.
What is the InChIKey of 1,3-dichloro-2-methylbenzene;3,5-dichloro-4-methyl-1-oxidopyridin-1-ium;3,5-dichloro-4-methylpyridine;1-methylimidazole;5-methyl-1H-imidazole;3-methylpyridine;4-methylpyridine;3,4,5-trimethylpyridine?
The InChIKey is MYHQUNCPPUVXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N.C7H6Cl2.C6H5Cl2NO.C6H5Cl2N.2C6H7N.2C4H6N2/c1-6-4-9-5-7(2)8(6)3;1-5-6(8)3-2-4-7(5)9;1-4-5(7)2-9(10)3-6(4)8;1-4-5(7)2-9-3-6(4)8;1-6-2-4-7-5-3-6;1-6-3-2-4-7-5-6;1-4-2-5-3-6-4;1-6-3-2-5-4-6/h4-5H,1-3H3;2-4H,1H3;2-3H,1H3;2-3H,1H3;2*2-5H,1H3;2-3H,1H3,(H,5,6);2-4H,1H3.
What are the key properties of 1,3-dichloro-2-methylbenzene;3,5-dichloro-4-methyl-1-oxidopyridin-1-ium;3,5-dichloro-4-methylpyridine;1-methylimidazole;5-methyl-1H-imidazole;3-methylpyridine;4-methylpyridine;3,4,5-trimethylpyridine?
1,3-dichloro-2-methylbenzene;3,5-dichloro-4-methyl-1-oxidopyridin-1-ium;3,5-dichloro-4-methylpyridine;1-methylimidazole;5-methyl-1H-imidazole;3-methylpyridine;4-methylpyridine;3,4,5-trimethylpyridine has a molecular weight of 972.72 g/mol, XLogP of 13.86, 0 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloro-2-methylbenzene;3,5-dichloro-4-methyl-1-oxidopyridin-1-ium;3,5-dichloro-4-methylpyridine;1-methylimidazole;5-methyl-1H-imidazole;3-methylpyridine;4-methylpyridine;3,4,5-trimethylpyridine is sourced from PubChem (CID 159706738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).