ethane;1-methyl-2-(2-methylphenyl)pyridin-1-ium;2-methyl-3-(1-methylpyridin-1-ium-2-yl)pyridine;3-methyl-2-(1-methylpyridin-1-ium-2-yl)pyridine;3-methyl-4-(1-methylpyridin-1-ium-2-yl)pyridine;4-methyl-3-(1-methylpyridin-1-ium-2-yl)pyridine;4-methyl-5-(1-methylpyridin-1-ium-2-yl)pyrimidine;5-methyl-4-(1-methylpyridin-1-ium-2-yl)pyrimidine

C111H174N15+7 — CID 161308659

IUPACethane;1-methyl-2-(2-methylphenyl)pyridin-1-ium;2-methyl-3-(1-methylpyridin-1-ium-2-yl)pyridine;3-methyl-2-(1-methylpyridin-1-ium-2-yl)pyridine;3-methyl-4-(1-methylpyridin-1-ium-2-yl)pyridine;4-methyl-3-(1-methylpyridin-1-ium-2-yl)pyridine;4-methyl-5-(1-methylpyridin-1-ium-2-yl)pyrimidine;5-methyl-4-(1-methylpyridin-1-ium-2-yl)pyrimidine
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1ccccc1-c1cccc[n+]1C.Cc1cccnc1-c1cccc[n+]1C.Cc1ccncc1-c1cccc[n+]1C.Cc1cnccc1-c1cccc[n+]1C.Cc1cncnc1-c1cccc[n+]1C.Cc1ncccc1-c1cccc[n+]1C.Cc1ncncc1-c1cccc[n+]1C
InChIInChI=1S/C13H14N.4C12H13N2.2C11H12N3.14C2H6/c1-11-7-3-4-8-12(11)13-9-5-6-10-14(13)2;1-10-11(6-5-8-13-10)12-7-3-4-9-14(12)2;1-10-6-5-8-13-12(10)11-7-3-4-9-14(11)2;1-10-9-13-7-6-11(10)12-5-3-4-8-14(12)2;1-10-6-7-13-9-11(10)12-5-3-4-8-14(12)2;1-9-10(7-12-8-13-9)11-5-3-4-6-14(11)2;1-9-7-12-8-13-11(9)10-5-3-4-6-14(10)2;14*1-2/h3-10H,1-2H3;4*3-9H,1-2H3;2*3-8H,1-2H3;14*1-2H3/q7*+1;;;;;;;;;;;;;;
InChIKeyBTVAUNYSOPJFSF-UHFFFAOYSA-N
MW1718.72 g/mol
LogP26.93
Rot. Bonds7

About ethane;1-methyl-2-(2-methylphenyl)pyridin-1-ium;2-methyl-3-(1-methylpyridin-1-ium-2-yl)pyridine;3-methyl-2-(1-methylpyridin-1-ium-2-yl)pyridine;3-methyl-4-(1-methylpyridin-1-ium-2-yl)pyridine;4-methyl-3-(1-methylpyridin-1-ium-2-yl)pyridine;4-methyl-5-(1-methylpyridin-1-ium-2-yl)pyrimidine;5-methyl-4-(1-methylpyridin-1-ium-2-yl)pyrimidine

ethane;1-methyl-2-(2-methylphenyl)pyridin-1-ium;2-methyl-3-(1-methylpyridin-1-ium-2-yl)pyridine;3-methyl-2-(1-methylpyridin-1-ium-2-yl)pyridine;3-methyl-4-(1-methylpyridin-1-ium-2-yl)pyridine;4-methyl-3-(1-methylpyridin-1-ium-2-yl)pyridine;4-methyl-5-(1-methylpyridin-1-ium-2-yl)pyrimidine;5-methyl-4-(1-methylpyridin-1-ium-2-yl)pyrimidine (PubChem CID 161308659) has the molecular formula C111H174N15+7 and a molecular weight of 1718.72 g/mol. Its IUPAC name is ethane;1-methyl-2-(2-methylphenyl)pyridin-1-ium;2-methyl-3-(1-methylpyridin-1-ium-2-yl)pyridine;3-methyl-2-(1-methylpyridin-1-ium-2-yl)pyridine;3-methyl-4-(1-methylpyridin-1-ium-2-yl)pyridine;4-methyl-3-(1-methylpyridin-1-ium-2-yl)pyridine;4-methyl-5-(1-methylpyridin-1-ium-2-yl)pyrimidine;5-methyl-4-(1-methylpyridin-1-ium-2-yl)pyrimidine.

Molecular Properties

Compound Nameethane;1-methyl-2-(2-methylphenyl)pyridin-1-ium;2-methyl-3-(1-methylpyridin-1-ium-2-yl)pyridine;3-methyl-2-(1-methylpyridin-1-ium-2-yl)pyridine;3-methyl-4-(1-methylpyridin-1-ium-2-yl)pyridine;4-methyl-3-(1-methylpyridin-1-ium-2-yl)pyridine;4-methyl-5-(1-methylpyridin-1-ium-2-yl)pyrimidine;5-methyl-4-(1-methylpyridin-1-ium-2-yl)pyrimidine
PubChem CID161308659
Molecular FormulaC111H174N15+7
Molecular Weight1718.72 g/mol
Exact Mass1717.40
IUPAC Nameethane;1-methyl-2-(2-methylphenyl)pyridin-1-ium;2-methyl-3-(1-methylpyridin-1-ium-2-yl)pyridine;3-methyl-2-(1-methylpyridin-1-ium-2-yl)pyridine;3-methyl-4-(1-methylpyridin-1-ium-2-yl)pyridine;4-methyl-3-(1-methylpyridin-1-ium-2-yl)pyridine;4-methyl-5-(1-methylpyridin-1-ium-2-yl)pyrimidine;5-methyl-4-(1-methylpyridin-1-ium-2-yl)pyrimidine
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1ccccc1-c1cccc[n+]1C.Cc1cccnc1-c1cccc[n+]1C.Cc1ccncc1-c1cccc[n+]1C.Cc1cnccc1-c1cccc[n+]1C.Cc1cncnc1-c1cccc[n+]1C.Cc1ncccc1-c1cccc[n+]1C.Cc1ncncc1-c1cccc[n+]1C
InChIInChI=1S/C13H14N.4C12H13N2.2C11H12N3.14C2H6/c1-11-7-3-4-8-12(11)13-9-5-6-10-14(13)2;1-10-11(6-5-8-13-10)12-7-3-4-9-14(12)2;1-10-6-5-8-13-12(10)11-7-3-4-9-14(11)2;1-10-9-13-7-6-11(10)12-5-3-4-8-14(12)2;1-10-6-7-13-9-11(10)12-5-3-4-8-14(12)2;1-9-10(7-12-8-13-9)11-5-3-4-6-14(11)2;1-9-7-12-8-13-11(9)10-5-3-4-6-14(10)2;14*1-2/h3-10H,1-2H3;4*3-9H,1-2H3;2*3-8H,1-2H3;14*1-2H3/q7*+1;;;;;;;;;;;;;;
InChIKeyBTVAUNYSOPJFSF-UHFFFAOYSA-N
XLogP26.93
TPSA130.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms126
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001718.72
LogP ≤ 526.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethane;1-methyl-2-(2-methylphenyl)pyridin-1-ium;2-methyl-3-(1-methylpyridin-1-ium-2-yl)pyridine;3-methyl-2-(1-methylpyridin-1-ium-2-yl)pyridine;3-methyl-4-(1-methylpyridin-1-ium-2-yl)pyridine;4-methyl-3-(1-methylpyridin-1-ium-2-yl)pyridine;4-methyl-5-(1-methylpyridin-1-ium-2-yl)pyrimidine;5-methyl-4-(1-methylpyridin-1-ium-2-yl)pyrimidine with MolForge

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Launch Full Analysis

Related Compounds

ethane;1-methyl-6-(2-methylphenyl)pyrimidin-1-ium;1-methyl-6-(3-methyl-4-pyridinyl)pyrimidin-1-ium;1-methyl-6-(4-methyl-3-pyridinyl)pyrimidin-1-ium;4-methyl-5-(1-methylpyrimidin-1-ium-2-yl)pyrimidine;5-methyl-4-(1-methylpyrimidin-1-ium-2-yl)pyrimidine
CID 161472079
3-(1,3-dimethylimidazol-1-ium-2-yl)-2-methylpyridine;3-(1,3-dimethylimidazol-1-ium-2-yl)-4-methylpyridine;4-(1,3-dimethylimidazol-1-ium-2-yl)-3-methylpyridine;4-(1,3-dimethylimidazol-1-ium-2-yl)-5-methylpyrimidine;5-(1,3-dimethylimidazol-1-ium-2-yl)-4-methylpyrimidine;1,3-dimethyl-2-(2-methylphenyl)imidazol-1-ium;ethane
CID 162214427
5-methyl-4-(1-methylpyridin-1-ium-2-yl)pyrimidine
CID 123928207
1,2-dimethyl-3-(2-methylphenyl)pyrazol-1-ium;3-(1,2-dimethylpyrazol-1-ium-3-yl)-2-methylpyridine;3-(1,2-dimethylpyrazol-1-ium-3-yl)-4-methylpyridine;4-(1,2-dimethylpyrazol-1-ium-3-yl)-3-methylpyridine;5-(1,2-dimethylpyrazol-1-ium-3-yl)-4-methylpyrimidine;ethane
CID 160835803
ethane;4-methyl-5-(1-methylpyridin-1-ium-2-yl)pyrimidine;1-methyl-6-(3-methyl-2-pyridinyl)pyridazin-1-ium;1-methyl-2-(3-methyl-2-pyridinyl)-1,3,5-triazin-1-ium;1-methyl-6-(3-methyl-2-pyridinyl)-1,2,4-triazin-1-ium;4-methyl-5-(1-methylpyrimidin-1-ium-2-yl)pyrimidine
CID 159094123
2-(1,4-dimethylpyrazol-5-yl)-3-methylpyridine;3-(1,4-dimethylpyrazol-5-yl)-2-methylpyridine;3-(1,4-dimethylpyrazol-5-yl)-4-methylpyridine;4-(1,4-dimethylpyrazol-5-yl)-3-methylpyridine;ethane
CID 163461529
ethane;1,5,6,7,8,12-hexamethylphenanthro[9,10-b]pyridin-1-ium;1-methyl-2-(2-methylphenyl)pyrimidin-1-ium;1-methyl-2-(2-methyl-3-pyridinyl)pyrimidin-1-ium;1-methyl-2-(3-methyl-4-pyridinyl)pyrimidin-1-ium;1-methyl-2-(4-methyl-3-pyridinyl)pyrimidin-1-ium
CID 158791543
1-methyl-2-(3-methyl-4-pyridinyl)pyrazin-1-ium
CID 155790399
3-methyl-4-(2-methylphenyl)pyridine
CID 130153052
ethane;1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)pyridin-1-ium;7-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;bis(7-methyl-6-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-c]pyridine);7-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-c]pyridine
CID 159110388
1,5-dimethyl-2-(4-methyl-3-pyridinyl)pyridin-1-ium
CID 123509161
4-(4-methyl-3-pyridinyl)pyrimidin-5-amine
CID 82405861

Frequently Asked Questions

What is the IUPAC name of ethane;1-methyl-2-(2-methylphenyl)pyridin-1-ium;2-methyl-3-(1-methylpyridin-1-ium-2-yl)pyridine;3-methyl-2-(1-methylpyridin-1-ium-2-yl)pyridine;3-methyl-4-(1-methylpyridin-1-ium-2-yl)pyridine;4-methyl-3-(1-methylpyridin-1-ium-2-yl)pyridine;4-methyl-5-(1-methylpyridin-1-ium-2-yl)pyrimidine;5-methyl-4-(1-methylpyridin-1-ium-2-yl)pyrimidine?
The IUPAC name of ethane;1-methyl-2-(2-methylphenyl)pyridin-1-ium;2-methyl-3-(1-methylpyridin-1-ium-2-yl)pyridine;3-methyl-2-(1-methylpyridin-1-ium-2-yl)pyridine;3-methyl-4-(1-methylpyridin-1-ium-2-yl)pyridine;4-methyl-3-(1-methylpyridin-1-ium-2-yl)pyridine;4-methyl-5-(1-methylpyridin-1-ium-2-yl)pyrimidine;5-methyl-4-(1-methylpyridin-1-ium-2-yl)pyrimidine (CID 161308659) is ethane;1-methyl-2-(2-methylphenyl)pyridin-1-ium;2-methyl-3-(1-methylpyridin-1-ium-2-yl)pyridine;3-methyl-2-(1-methylpyridin-1-ium-2-yl)pyridine;3-methyl-4-(1-methylpyridin-1-ium-2-yl)pyridine;4-methyl-3-(1-methylpyridin-1-ium-2-yl)pyridine;4-methyl-5-(1-methylpyridin-1-ium-2-yl)pyrimidine;5-methyl-4-(1-methylpyridin-1-ium-2-yl)pyrimidine.
What is the SMILES notation for ethane;1-methyl-2-(2-methylphenyl)pyridin-1-ium;2-methyl-3-(1-methylpyridin-1-ium-2-yl)pyridine;3-methyl-2-(1-methylpyridin-1-ium-2-yl)pyridine;3-methyl-4-(1-methylpyridin-1-ium-2-yl)pyridine;4-methyl-3-(1-methylpyridin-1-ium-2-yl)pyridine;4-methyl-5-(1-methylpyridin-1-ium-2-yl)pyrimidine;5-methyl-4-(1-methylpyridin-1-ium-2-yl)pyrimidine?
The canonical SMILES for ethane;1-methyl-2-(2-methylphenyl)pyridin-1-ium;2-methyl-3-(1-methylpyridin-1-ium-2-yl)pyridine;3-methyl-2-(1-methylpyridin-1-ium-2-yl)pyridine;3-methyl-4-(1-methylpyridin-1-ium-2-yl)pyridine;4-methyl-3-(1-methylpyridin-1-ium-2-yl)pyridine;4-methyl-5-(1-methylpyridin-1-ium-2-yl)pyrimidine;5-methyl-4-(1-methylpyridin-1-ium-2-yl)pyrimidine is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1ccccc1-c1cccc[n+]1C.Cc1cccnc1-c1cccc[n+]1C.Cc1ccncc1-c1cccc[n+]1C.Cc1cnccc1-c1cccc[n+]1C.Cc1cncnc1-c1cccc[n+]1C.Cc1ncccc1-c1cccc[n+]1C.Cc1ncncc1-c1cccc[n+]1C.
What is the InChIKey of ethane;1-methyl-2-(2-methylphenyl)pyridin-1-ium;2-methyl-3-(1-methylpyridin-1-ium-2-yl)pyridine;3-methyl-2-(1-methylpyridin-1-ium-2-yl)pyridine;3-methyl-4-(1-methylpyridin-1-ium-2-yl)pyridine;4-methyl-3-(1-methylpyridin-1-ium-2-yl)pyridine;4-methyl-5-(1-methylpyridin-1-ium-2-yl)pyrimidine;5-methyl-4-(1-methylpyridin-1-ium-2-yl)pyrimidine?
The InChIKey is BTVAUNYSOPJFSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N.4C12H13N2.2C11H12N3.14C2H6/c1-11-7-3-4-8-12(11)13-9-5-6-10-14(13)2;1-10-11(6-5-8-13-10)12-7-3-4-9-14(12)2;1-10-6-5-8-13-12(10)11-7-3-4-9-14(11)2;1-10-9-13-7-6-11(10)12-5-3-4-8-14(12)2;1-10-6-7-13-9-11(10)12-5-3-4-8-14(12)2;1-9-10(7-12-8-13-9)11-5-3-4-6-14(11)2;1-9-7-12-8-13-11(9)10-5-3-4-6-14(10)2;14*1-2/h3-10H,1-2H3;4*3-9H,1-2H3;2*3-8H,1-2H3;14*1-2H3/q7*+1;;;;;;;;;;;;;;.
What are the key properties of ethane;1-methyl-2-(2-methylphenyl)pyridin-1-ium;2-methyl-3-(1-methylpyridin-1-ium-2-yl)pyridine;3-methyl-2-(1-methylpyridin-1-ium-2-yl)pyridine;3-methyl-4-(1-methylpyridin-1-ium-2-yl)pyridine;4-methyl-3-(1-methylpyridin-1-ium-2-yl)pyridine;4-methyl-5-(1-methylpyridin-1-ium-2-yl)pyrimidine;5-methyl-4-(1-methylpyridin-1-ium-2-yl)pyrimidine?
ethane;1-methyl-2-(2-methylphenyl)pyridin-1-ium;2-methyl-3-(1-methylpyridin-1-ium-2-yl)pyridine;3-methyl-2-(1-methylpyridin-1-ium-2-yl)pyridine;3-methyl-4-(1-methylpyridin-1-ium-2-yl)pyridine;4-methyl-3-(1-methylpyridin-1-ium-2-yl)pyridine;4-methyl-5-(1-methylpyridin-1-ium-2-yl)pyrimidine;5-methyl-4-(1-methylpyridin-1-ium-2-yl)pyrimidine has a molecular weight of 1718.72 g/mol, XLogP of 26.93, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methyl-2-(2-methylphenyl)pyridin-1-ium;2-methyl-3-(1-methylpyridin-1-ium-2-yl)pyridine;3-methyl-2-(1-methylpyridin-1-ium-2-yl)pyridine;3-methyl-4-(1-methylpyridin-1-ium-2-yl)pyridine;4-methyl-3-(1-methylpyridin-1-ium-2-yl)pyridine;4-methyl-5-(1-methylpyridin-1-ium-2-yl)pyrimidine;5-methyl-4-(1-methylpyridin-1-ium-2-yl)pyrimidine is sourced from PubChem (CID 161308659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).