methane;3-methyl-2-(2-methylphenyl)-1,3-benzothiazol-3-ium;1-methyl-2-(2-methylphenyl)indazol-1-ium;1-methyl-2-(2-methylphenyl)-6-phenylpyridin-1-ium;2-methyl-1-(2-methylphenyl)pyrazol-2-ium

C64H76N6S+4 — CID 159871340

IUPACmethane;3-methyl-2-(2-methylphenyl)-1,3-benzothiazol-3-ium;1-methyl-2-(2-methylphenyl)indazol-1-ium;1-methyl-2-(2-methylphenyl)-6-phenylpyridin-1-ium;2-methyl-1-(2-methylphenyl)pyrazol-2-ium
SMILESC.C.C.C.Cc1ccccc1-c1cccc(-c2ccccc2)[n+]1C.Cc1ccccc1-c1sc2ccccc2[n+]1C.Cc1ccccc1-n1cc2ccccc2[n+]1C.Cc1ccccc1-n1ccc[n+]1C
InChIInChI=1S/C19H18N.C15H15N2.C15H14NS.C11H13N2.4CH4/c1-15-9-6-7-12-17(15)19-14-8-13-18(20(19)2)16-10-4-3-5-11-16;1-12-7-3-5-9-14(12)17-11-13-8-4-6-10-15(13)16(17)2;1-11-7-3-4-8-12(11)15-16(2)13-9-5-6-10-14(13)17-15;1-10-6-3-4-7-11(10)13-9-5-8-12(13)2;;;;/h3-14H,1-2H3;3-11H,1-2H3;3-10H,1-2H3;3-9H,1-2H3;4*1H4/q4*+1;;;;
InChIKeyHLTSBHCXZUIFFY-UHFFFAOYSA-N
MW961.42 g/mol
LogP14.77
Rot. Bonds5

About methane;3-methyl-2-(2-methylphenyl)-1,3-benzothiazol-3-ium;1-methyl-2-(2-methylphenyl)indazol-1-ium;1-methyl-2-(2-methylphenyl)-6-phenylpyridin-1-ium;2-methyl-1-(2-methylphenyl)pyrazol-2-ium

methane;3-methyl-2-(2-methylphenyl)-1,3-benzothiazol-3-ium;1-methyl-2-(2-methylphenyl)indazol-1-ium;1-methyl-2-(2-methylphenyl)-6-phenylpyridin-1-ium;2-methyl-1-(2-methylphenyl)pyrazol-2-ium (PubChem CID 159871340) has the molecular formula C64H76N6S+4 and a molecular weight of 961.42 g/mol. Its IUPAC name is methane;3-methyl-2-(2-methylphenyl)-1,3-benzothiazol-3-ium;1-methyl-2-(2-methylphenyl)indazol-1-ium;1-methyl-2-(2-methylphenyl)-6-phenylpyridin-1-ium;2-methyl-1-(2-methylphenyl)pyrazol-2-ium.

Molecular Properties

Compound Namemethane;3-methyl-2-(2-methylphenyl)-1,3-benzothiazol-3-ium;1-methyl-2-(2-methylphenyl)indazol-1-ium;1-methyl-2-(2-methylphenyl)-6-phenylpyridin-1-ium;2-methyl-1-(2-methylphenyl)pyrazol-2-ium
PubChem CID159871340
Molecular FormulaC64H76N6S+4
Molecular Weight961.42 g/mol
Exact Mass960.58
IUPAC Namemethane;3-methyl-2-(2-methylphenyl)-1,3-benzothiazol-3-ium;1-methyl-2-(2-methylphenyl)indazol-1-ium;1-methyl-2-(2-methylphenyl)-6-phenylpyridin-1-ium;2-methyl-1-(2-methylphenyl)pyrazol-2-ium
SMILESC.C.C.C.Cc1ccccc1-c1cccc(-c2ccccc2)[n+]1C.Cc1ccccc1-c1sc2ccccc2[n+]1C.Cc1ccccc1-n1cc2ccccc2[n+]1C.Cc1ccccc1-n1ccc[n+]1C
InChIInChI=1S/C19H18N.C15H15N2.C15H14NS.C11H13N2.4CH4/c1-15-9-6-7-12-17(15)19-14-8-13-18(20(19)2)16-10-4-3-5-11-16;1-12-7-3-5-9-14(12)17-11-13-8-4-6-10-15(13)16(17)2;1-11-7-3-4-8-12(11)15-16(2)13-9-5-6-10-14(13)17-15;1-10-6-3-4-7-11(10)13-9-5-8-12(13)2;;;;/h3-14H,1-2H3;3-11H,1-2H3;3-10H,1-2H3;3-9H,1-2H3;4*1H4/q4*+1;;;;
InChIKeyHLTSBHCXZUIFFY-UHFFFAOYSA-N
XLogP14.77
TPSA25.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500961.42
LogP ≤ 514.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methane;3-methyl-2-(2-methylphenyl)-1,3-benzothiazol-3-ium;1-methyl-2-(2-methylphenyl)indazol-1-ium;1-methyl-2-(2-methylphenyl)-6-phenylpyridin-1-ium;2-methyl-1-(2-methylphenyl)pyrazol-2-ium with MolForge

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Launch Full Analysis

Related Compounds

2-methyl-1-(2-methylphenyl)pyrazol-2-ium
CID 59016991
1-methyl-2-phenylindazol-1-ium
CID 71682266
1,4-dimethyl-2-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-2-yl]-5-phenylpyridin-1-ium;2-methyl-3-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-2-yl]isoquinolin-2-ium;1-methyl-2-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-2-yl]-5-phenylpyridin-1-ium;1-methyl-2-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-2-yl]quinolin-1-ium
CID 160985208
2-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-1-methyl-6-(2-methylphenyl)pyridin-1-ium;(2S)-1,2-dimethyl-3-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-2-yl]-2H-benzimidazole;1-methyl-2-[(2R)-2-methyl-3-(2-methylphenyl)-2H-imidazol-1-yl]pyridin-1-ium;1-methyl-2-[2-methyl-1-(2-methylphenyl)pyrazol-2-ium-3-yl]pyridin-1-ium;1-methyl-2-(2-methylphenyl)-6-(2-methylpyrazol-2-ium-1-yl)pyridin-1-ium;(2R)-2-methyl-1-(2-methylphenyl)-3-(1-methylpyridin-1-ium-2-yl)-2H-benzimidazole
CID 160960699
2-methyl-1-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-2-yl]isoquinolin-2-ium
CID 123739246
1-(2-methylphenyl)-7-(1-methylpyridin-1-ium-2-yl)indole
CID 176737848
1,11-dimethylpyrazolo[1,5-f]phenanthridin-1-ium;1,2-dimethylpyridin-1-ium;ethane;9H-fluorene;2-methyl-1-(2-methylphenyl)isoquinolin-2-ium;2-methyl-3-(2-methylphenyl)isoquinolin-2-ium;2-methyl-1-(2-methylphenyl)pyrazol-2-ium;1-methyl-2-(2-methylphenyl)quinolin-1-ium;1-methyl-9-(1-methylpyridin-1-ium-2-yl)carbazole;toluene
CID 158116053
1-[5,10-bis(2,6-dimethylphenyl)-1-methylboranthren-2-yl]-2-methylpyrazol-2-ium
CID 153276276
3-methyl-2-(1-phenylpyridin-1-ium-4-yl)-1,3-benzothiazol-3-ium ditetrafluoroborate
CID 164517986
11-tert-butyl-3,17-dimethyl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene;11-cyclohexyl-3,17-dimethyl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene;(3,17-dimethyl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaen-11-yl)-trimethylsilane;3,17-dimethyl-11-phenyl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene;1-methyl-2-(2-methylphenyl)indazol-1-ium
CID 159695507
3-methyl-2-(2-methylphenyl)-1,3-benzothiazol-3-ium;bis(2-methyl-1-(2-methylphenyl)isoquinolin-2-ium);2-methyl-3-(2-methylphenyl)isoquinolin-2-ium;N-methyl-N-[(2-methylphenyl)methyl]aniline;yttrium
CID 160619602
2-methyl-1-(2-methylphenyl)-3-[3-methyl-5-(trideuteriomethyl)phenyl]-4-phenylpyrazol-2-ium
CID 158994181

Frequently Asked Questions

What is the IUPAC name of methane;3-methyl-2-(2-methylphenyl)-1,3-benzothiazol-3-ium;1-methyl-2-(2-methylphenyl)indazol-1-ium;1-methyl-2-(2-methylphenyl)-6-phenylpyridin-1-ium;2-methyl-1-(2-methylphenyl)pyrazol-2-ium?
The IUPAC name of methane;3-methyl-2-(2-methylphenyl)-1,3-benzothiazol-3-ium;1-methyl-2-(2-methylphenyl)indazol-1-ium;1-methyl-2-(2-methylphenyl)-6-phenylpyridin-1-ium;2-methyl-1-(2-methylphenyl)pyrazol-2-ium (CID 159871340) is methane;3-methyl-2-(2-methylphenyl)-1,3-benzothiazol-3-ium;1-methyl-2-(2-methylphenyl)indazol-1-ium;1-methyl-2-(2-methylphenyl)-6-phenylpyridin-1-ium;2-methyl-1-(2-methylphenyl)pyrazol-2-ium.
What is the SMILES notation for methane;3-methyl-2-(2-methylphenyl)-1,3-benzothiazol-3-ium;1-methyl-2-(2-methylphenyl)indazol-1-ium;1-methyl-2-(2-methylphenyl)-6-phenylpyridin-1-ium;2-methyl-1-(2-methylphenyl)pyrazol-2-ium?
The canonical SMILES for methane;3-methyl-2-(2-methylphenyl)-1,3-benzothiazol-3-ium;1-methyl-2-(2-methylphenyl)indazol-1-ium;1-methyl-2-(2-methylphenyl)-6-phenylpyridin-1-ium;2-methyl-1-(2-methylphenyl)pyrazol-2-ium is C.C.C.C.Cc1ccccc1-c1cccc(-c2ccccc2)[n+]1C.Cc1ccccc1-c1sc2ccccc2[n+]1C.Cc1ccccc1-n1cc2ccccc2[n+]1C.Cc1ccccc1-n1ccc[n+]1C.
What is the InChIKey of methane;3-methyl-2-(2-methylphenyl)-1,3-benzothiazol-3-ium;1-methyl-2-(2-methylphenyl)indazol-1-ium;1-methyl-2-(2-methylphenyl)-6-phenylpyridin-1-ium;2-methyl-1-(2-methylphenyl)pyrazol-2-ium?
The InChIKey is HLTSBHCXZUIFFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N.C15H15N2.C15H14NS.C11H13N2.4CH4/c1-15-9-6-7-12-17(15)19-14-8-13-18(20(19)2)16-10-4-3-5-11-16;1-12-7-3-5-9-14(12)17-11-13-8-4-6-10-15(13)16(17)2;1-11-7-3-4-8-12(11)15-16(2)13-9-5-6-10-14(13)17-15;1-10-6-3-4-7-11(10)13-9-5-8-12(13)2;;;;/h3-14H,1-2H3;3-11H,1-2H3;3-10H,1-2H3;3-9H,1-2H3;4*1H4/q4*+1;;;;.
What are the key properties of methane;3-methyl-2-(2-methylphenyl)-1,3-benzothiazol-3-ium;1-methyl-2-(2-methylphenyl)indazol-1-ium;1-methyl-2-(2-methylphenyl)-6-phenylpyridin-1-ium;2-methyl-1-(2-methylphenyl)pyrazol-2-ium?
methane;3-methyl-2-(2-methylphenyl)-1,3-benzothiazol-3-ium;1-methyl-2-(2-methylphenyl)indazol-1-ium;1-methyl-2-(2-methylphenyl)-6-phenylpyridin-1-ium;2-methyl-1-(2-methylphenyl)pyrazol-2-ium has a molecular weight of 961.42 g/mol, XLogP of 14.77, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methane;3-methyl-2-(2-methylphenyl)-1,3-benzothiazol-3-ium;1-methyl-2-(2-methylphenyl)indazol-1-ium;1-methyl-2-(2-methylphenyl)-6-phenylpyridin-1-ium;2-methyl-1-(2-methylphenyl)pyrazol-2-ium is sourced from PubChem (CID 159871340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).