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

C81H77N5SY+2 — CID 160619602

IUPAC3-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
SMILESCc1ccccc1-c1c2ccccc2cc[n+]1C.Cc1ccccc1-c1c2ccccc2cc[n+]1C.Cc1ccccc1-c1cc2ccccc2c[n+]1C.Cc1ccccc1-c1sc2ccccc2[n+]1C.Cc1ccccc1[CH-]N(C)c1[c-]cccc1.[Y]
InChIInChI=1S/3C17H16N.C15H14NS.C15H15N.Y/c1-13-7-3-6-10-16(13)17-11-14-8-4-5-9-15(14)12-18(17)2;2*1-13-7-3-5-9-15(13)17-16-10-6-4-8-14(16)11-12-18(17)2;1-11-7-3-4-8-12(11)15-16(2)13-9-5-6-10-14(13)17-15;1-13-8-6-7-9-14(13)12-16(2)15-10-4-3-5-11-15;/h3*3-12H,1-2H3;3-10H,1-2H3;3-10,12H,1-2H3;/q4*+1;-2;
InChIKeyLHOBYLWRSHGNNR-UHFFFAOYSA-N
MW1241.51 g/mol
LogP18.06
Rot. Bonds7

About 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

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 (PubChem CID 160619602) has the molecular formula C81H77N5SY+2 and a molecular weight of 1241.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID160619602
Molecular FormulaC81H77N5SY+2
Molecular Weight1241.51 g/mol
Exact Mass1240.49
IUPAC Name3-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
SMILESCc1ccccc1-c1c2ccccc2cc[n+]1C.Cc1ccccc1-c1c2ccccc2cc[n+]1C.Cc1ccccc1-c1cc2ccccc2c[n+]1C.Cc1ccccc1-c1sc2ccccc2[n+]1C.Cc1ccccc1[CH-]N(C)c1[c-]cccc1.[Y]
InChIInChI=1S/3C17H16N.C15H14NS.C15H15N.Y/c1-13-7-3-6-10-16(13)17-11-14-8-4-5-9-15(14)12-18(17)2;2*1-13-7-3-5-9-15(13)17-16-10-6-4-8-14(16)11-12-18(17)2;1-11-7-3-4-8-12(11)15-16(2)13-9-5-6-10-14(13)17-15;1-13-8-6-7-9-14(13)12-16(2)15-10-4-3-5-11-15;/h3*3-12H,1-2H3;3-10H,1-2H3;3-10,12H,1-2H3;/q4*+1;-2;
InChIKeyLHOBYLWRSHGNNR-UHFFFAOYSA-N
XLogP18.06
TPSA18.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001241.51
LogP ≤ 518.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

1-methyl-2-(2-methylnaphthalen-1-yl)pyridin-1-ium;1-methyl-2-(3-methylnaphthalen-2-yl)pyridin-1-ium;2-methyl-1-(2-methylphenyl)isoquinolin-2-ium;2-methyl-3-(2-methylphenyl)isoquinolin-2-ium;1-methyl-2-(2-methylphenyl)quinolin-1-ium
CID 157460645
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CID 159427099
2-methyl-1-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-2-yl]isoquinolin-2-ium
CID 123739246
2-methyl-1-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-2-yl]isoquinolin-2-ium;2-methyl-3-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-2-yl]isoquinolin-2-ium;1-methyl-2-(2-methylnaphthalen-1-yl)-6-(1-methylpyridin-1-ium-2-yl)pyridin-1-ium;1-methyl-2-(3-methylnaphthalen-2-yl)-6-(1-methylpyridin-1-ium-2-yl)pyridin-1-ium
CID 158165222
15-methyl-14-(2-methylphenyl)-11-thia-15-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene
CID 140871339
ethane;1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium;bis(2-methyl-1-(2-methylphenyl)isoquinolin-2-ium);2-methyl-3-(2-methylphenyl)isoquinolin-2-ium;1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)quinolin-1-ium;7-methyl-6-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-b]pyridine;7-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;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 159277110
2-methyl-1-(6-methyl-1,3-benzodioxol-5-yl)isoquinolin-2-ium
CID 123457115
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CID 123793734
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-methyl-2-(2-methylphenyl)-3-phenyl-4H-pyridin-1-ium-4-ide;yttrium
CID 172528303
6-ethyl-2-methyl-3-(2-methylphenyl)isoquinolin-2-ium
CID 170527695
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CID 155638866

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccccc1-c1c2ccccc2cc[n+]1C.Cc1ccccc1-c1c2ccccc2cc[n+]1C.Cc1ccccc1-c1cc2ccccc2c[n+]1C.Cc1ccccc1-c1sc2ccccc2[n+]1C.Cc1ccccc1[CH-]N(C)c1[c-]cccc1.[Y].
What is the InChIKey of 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?
The InChIKey is LHOBYLWRSHGNNR-UHFFFAOYSA-N. The full InChI is InChI=1S/3C17H16N.C15H14NS.C15H15N.Y/c1-13-7-3-6-10-16(13)17-11-14-8-4-5-9-15(14)12-18(17)2;2*1-13-7-3-5-9-15(13)17-16-10-6-4-8-14(16)11-12-18(17)2;1-11-7-3-4-8-12(11)15-16(2)13-9-5-6-10-14(13)17-15;1-13-8-6-7-9-14(13)12-16(2)15-10-4-3-5-11-15;/h3*3-12H,1-2H3;3-10H,1-2H3;3-10,12H,1-2H3;/q4*+1;-2;.
What are the key properties of 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?
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 has a molecular weight of 1241.51 g/mol, XLogP of 18.06, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160619602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).