1,2-dimethylpyridin-1-ium;1,3-dimethylpyridin-1-ium;1,4-dimethylpyridin-1-ium;ethane;1-methylimidazole;2-methylpyrimidine;4-methylpyrimidine;5-methyl-1,3-thiazole;1-methyl-1,2,4-triazole;4-methyl-1,2,4-triazole

C63H117N16S+3 — CID 159797029

IUPAC1,2-dimethylpyridin-1-ium;1,3-dimethylpyridin-1-ium;1,4-dimethylpyridin-1-ium;ethane;1-methylimidazole;2-methylpyrimidine;4-methylpyrimidine;5-methyl-1,3-thiazole;1-methyl-1,2,4-triazole;4-methyl-1,2,4-triazole
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1cc[n+](C)cc1.Cc1ccc[n+](C)c1.Cc1cccc[n+]1C.Cc1ccncn1.Cc1cncs1.Cc1ncccn1.Cn1ccnc1.Cn1cncn1.Cn1cnnc1
InChIInChI=1S/3C7H10N.2C5H6N2.C4H6N2.C4H5NS.2C3H5N3.9C2H6/c1-7-3-5-8(2)6-4-7;1-7-4-3-5-8(2)6-7;1-7-5-3-4-6-8(7)2;1-5-2-3-6-4-7-5;1-5-6-3-2-4-7-5;1-6-3-2-5-4-6;1-4-2-5-3-6-4;1-6-2-4-5-3-6;1-6-3-4-2-5-6;9*1-2/h3*3-6H,1-2H3;2*2-4H,1H3;2-4H,1H3;3*2-3H,1H3;9*1-2H3/q3*+1;;;;;;;;;;;;;;;
InChIKeyLKXLPQRWCIIIGV-UHFFFAOYSA-N
MW1130.81 g/mol
LogP14.77
Rot. Bonds

About 1,2-dimethylpyridin-1-ium;1,3-dimethylpyridin-1-ium;1,4-dimethylpyridin-1-ium;ethane;1-methylimidazole;2-methylpyrimidine;4-methylpyrimidine;5-methyl-1,3-thiazole;1-methyl-1,2,4-triazole;4-methyl-1,2,4-triazole

1,2-dimethylpyridin-1-ium;1,3-dimethylpyridin-1-ium;1,4-dimethylpyridin-1-ium;ethane;1-methylimidazole;2-methylpyrimidine;4-methylpyrimidine;5-methyl-1,3-thiazole;1-methyl-1,2,4-triazole;4-methyl-1,2,4-triazole (PubChem CID 159797029) has the molecular formula C63H117N16S+3 and a molecular weight of 1130.81 g/mol. Its IUPAC name is 1,2-dimethylpyridin-1-ium;1,3-dimethylpyridin-1-ium;1,4-dimethylpyridin-1-ium;ethane;1-methylimidazole;2-methylpyrimidine;4-methylpyrimidine;5-methyl-1,3-thiazole;1-methyl-1,2,4-triazole;4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name1,2-dimethylpyridin-1-ium;1,3-dimethylpyridin-1-ium;1,4-dimethylpyridin-1-ium;ethane;1-methylimidazole;2-methylpyrimidine;4-methylpyrimidine;5-methyl-1,3-thiazole;1-methyl-1,2,4-triazole;4-methyl-1,2,4-triazole
PubChem CID159797029
Molecular FormulaC63H117N16S+3
Molecular Weight1130.81 g/mol
Exact Mass1129.94
IUPAC Name1,2-dimethylpyridin-1-ium;1,3-dimethylpyridin-1-ium;1,4-dimethylpyridin-1-ium;ethane;1-methylimidazole;2-methylpyrimidine;4-methylpyrimidine;5-methyl-1,3-thiazole;1-methyl-1,2,4-triazole;4-methyl-1,2,4-triazole
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1cc[n+](C)cc1.Cc1ccc[n+](C)c1.Cc1cccc[n+]1C.Cc1ccncn1.Cc1cncs1.Cc1ncccn1.Cn1ccnc1.Cn1cncn1.Cn1cnnc1
InChIInChI=1S/3C7H10N.2C5H6N2.C4H6N2.C4H5NS.2C3H5N3.9C2H6/c1-7-3-5-8(2)6-4-7;1-7-4-3-5-8(2)6-7;1-7-5-3-4-6-8(7)2;1-5-2-3-6-4-7-5;1-5-6-3-2-4-7-5;1-6-3-2-5-4-6;1-4-2-5-3-6-4;1-6-2-4-5-3-6;1-6-3-4-2-5-6;9*1-2/h3*3-6H,1-2H3;2*2-4H,1H3;2-4H,1H3;3*2-3H,1H3;9*1-2H3/q3*+1;;;;;;;;;;;;;;;
InChIKeyLKXLPQRWCIIIGV-UHFFFAOYSA-N
XLogP14.77
TPSA155.33 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001130.81
LogP ≤ 514.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 1,2-dimethylpyridin-1-ium;1,3-dimethylpyridin-1-ium;1,4-dimethylpyridin-1-ium;ethane;1-methylimidazole;2-methylpyrimidine;4-methylpyrimidine;5-methyl-1,3-thiazole;1-methyl-1,2,4-triazole;4-methyl-1,2,4-triazole with MolForge

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Launch Full Analysis

Related Compounds

2-[7-[[2-(3-Fluoro-2-pyridinyl)imidazol-1-yl]methyl]-8-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]-1,3-thiazole
CID 11293063
2-[6-[[2-(3-Fluoro-2-pyridinyl)imidazol-1-yl]methyl]-5-propylpyrimidin-4-yl]-1,3-thiazole
CID 10068344
2-[[2-(2,3-Difluorophenyl)imidazol-1-yl]methyl]-3-ethylimidazo[1,2-a]pyrimidine;2-[1-[(3-ethylimidazo[1,2-a]pyrimidin-2-yl)methyl]imidazol-2-yl]-1,3-thiazole
CID 70096885
8,10-Dimethyl-12-(2-methyl-3-pyridinyl)-5-thia-1,3,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;8,10-dimethyl-12-propyl-5-thia-1,3,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 90047285
12-Bromo-8,10-dimethyl-5-thia-1,3,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;8,10-dimethyl-12-(3-methyl-4-pyridinyl)-5-thia-1,3,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;8,10-dimethyl-12-(6-methyl-3-pyridinyl)-5-thia-1,3,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 90047323
1-(2-Methylpyrimidin-4-yl)-1,2-bis(2-methyl-7-pyrimidin-5-yl-[1,3]thiazolo[4,5-c]pyridin-4-yl)-2-(4-methyl-1,3-thiazol-2-yl)hydrazine
CID 90891605
2-[3-[5-[4-[2-(4-Pyridin-2-yl-2-pyridinyl)pyrimidin-4-yl]pyrimidin-2-yl]pyrimidin-2-yl]pyridazin-4-yl]-4-(1,3-thiazol-4-yl)-1,3-thiazole
CID 123502105
10-[5,8-Dimethyl-2-[2-([1,2,4]triazolo[1,5-a][1,5]naphthyridin-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrazin-7-ium-7-yl]-4-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethyl]-5-methyl-7-thia-3,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,9,11-pentaene
CID 123648703
5-(3-Methylimidazo[1,2-a]pyridin-6-yl)-3-([1,2,4]triazolo[1,5-a]pyrimidin-6-ylmethyl)-1,3-thiazol-3-ium
CID 124023829
4-[2-[7-[2-[2-[8-[2-[2-(4,7-dimethylpyrazolo[1,5-a]pyrazin-2-yl)ethyl]-[1,2,4]triazolo[5,1-f][1,6]naphthyridin-6-yl]-9H-imidazo[4,5-h]quinolin-2-yl]ethyl]-7-methylpyrazolo[1,5-a]pyrazin-4-yl]-4-methylpyrazolo[1,5-a]pyrazin-2-yl]ethyl]-5-methyl-7-thia-3,5,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,9,11-pentaene
CID 137284663
4-(3,6,8,10,12-Pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl)-12-[11-(8-thia-3,6,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-5-yl)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-yl]-8-thia-3,5,11,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
CID 138721919
2-(3-Pyridazin-3-yl-5-pyridin-2-yl-4-pyrimidin-2-ylpyrazol-1-yl)-1,3-thiazole
CID 142798341

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethylpyridin-1-ium;1,3-dimethylpyridin-1-ium;1,4-dimethylpyridin-1-ium;ethane;1-methylimidazole;2-methylpyrimidine;4-methylpyrimidine;5-methyl-1,3-thiazole;1-methyl-1,2,4-triazole;4-methyl-1,2,4-triazole?
The IUPAC name of 1,2-dimethylpyridin-1-ium;1,3-dimethylpyridin-1-ium;1,4-dimethylpyridin-1-ium;ethane;1-methylimidazole;2-methylpyrimidine;4-methylpyrimidine;5-methyl-1,3-thiazole;1-methyl-1,2,4-triazole;4-methyl-1,2,4-triazole (CID 159797029) is 1,2-dimethylpyridin-1-ium;1,3-dimethylpyridin-1-ium;1,4-dimethylpyridin-1-ium;ethane;1-methylimidazole;2-methylpyrimidine;4-methylpyrimidine;5-methyl-1,3-thiazole;1-methyl-1,2,4-triazole;4-methyl-1,2,4-triazole.
What is the SMILES notation for 1,2-dimethylpyridin-1-ium;1,3-dimethylpyridin-1-ium;1,4-dimethylpyridin-1-ium;ethane;1-methylimidazole;2-methylpyrimidine;4-methylpyrimidine;5-methyl-1,3-thiazole;1-methyl-1,2,4-triazole;4-methyl-1,2,4-triazole?
The canonical SMILES for 1,2-dimethylpyridin-1-ium;1,3-dimethylpyridin-1-ium;1,4-dimethylpyridin-1-ium;ethane;1-methylimidazole;2-methylpyrimidine;4-methylpyrimidine;5-methyl-1,3-thiazole;1-methyl-1,2,4-triazole;4-methyl-1,2,4-triazole is CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1cc[n+](C)cc1.Cc1ccc[n+](C)c1.Cc1cccc[n+]1C.Cc1ccncn1.Cc1cncs1.Cc1ncccn1.Cn1ccnc1.Cn1cncn1.Cn1cnnc1.
What is the InChIKey of 1,2-dimethylpyridin-1-ium;1,3-dimethylpyridin-1-ium;1,4-dimethylpyridin-1-ium;ethane;1-methylimidazole;2-methylpyrimidine;4-methylpyrimidine;5-methyl-1,3-thiazole;1-methyl-1,2,4-triazole;4-methyl-1,2,4-triazole?
The InChIKey is LKXLPQRWCIIIGV-UHFFFAOYSA-N. The full InChI is InChI=1S/3C7H10N.2C5H6N2.C4H6N2.C4H5NS.2C3H5N3.9C2H6/c1-7-3-5-8(2)6-4-7;1-7-4-3-5-8(2)6-7;1-7-5-3-4-6-8(7)2;1-5-2-3-6-4-7-5;1-5-6-3-2-4-7-5;1-6-3-2-5-4-6;1-4-2-5-3-6-4;1-6-2-4-5-3-6;1-6-3-4-2-5-6;9*1-2/h3*3-6H,1-2H3;2*2-4H,1H3;2-4H,1H3;3*2-3H,1H3;9*1-2H3/q3*+1;;;;;;;;;;;;;;;.
What are the key properties of 1,2-dimethylpyridin-1-ium;1,3-dimethylpyridin-1-ium;1,4-dimethylpyridin-1-ium;ethane;1-methylimidazole;2-methylpyrimidine;4-methylpyrimidine;5-methyl-1,3-thiazole;1-methyl-1,2,4-triazole;4-methyl-1,2,4-triazole?
1,2-dimethylpyridin-1-ium;1,3-dimethylpyridin-1-ium;1,4-dimethylpyridin-1-ium;ethane;1-methylimidazole;2-methylpyrimidine;4-methylpyrimidine;5-methyl-1,3-thiazole;1-methyl-1,2,4-triazole;4-methyl-1,2,4-triazole has a molecular weight of 1130.81 g/mol, XLogP of 14.77, 0 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethylpyridin-1-ium;1,3-dimethylpyridin-1-ium;1,4-dimethylpyridin-1-ium;ethane;1-methylimidazole;2-methylpyrimidine;4-methylpyrimidine;5-methyl-1,3-thiazole;1-methyl-1,2,4-triazole;4-methyl-1,2,4-triazole is sourced from PubChem (CID 159797029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).