7-methyl-2-[1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium-4-yl]-[1]benzothiolo[2,3-b]pyridine

C26H23N2S+ — CID 159852514

IUPAC7-methyl-2-[1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium-4-yl]-[1]benzothiolo[2,3-b]pyridine
SMILES[2H]C([2H])([2H])c1c[n+](C)c(-c2ccccc2C)cc1-c1ccc2c(n1)sc1cc(C)ccc12
InChIInChI=1S/C26H23N2S/c1-16-9-10-20-21-11-12-23(27-26(21)29-25(20)13-16)22-14-24(28(4)15-18(22)3)19-8-6-5-7-17(19)2/h5-15H,1-4H3/q+1/i3D3
InChIKeyCINAYUAEFUNECZ-HPRDVNIFSA-N
MW398.57 g/mol
LogP6.53
Rot. Bonds3

About 7-methyl-2-[1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium-4-yl]-[1]benzothiolo[2,3-b]pyridine

7-methyl-2-[1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium-4-yl]-[1]benzothiolo[2,3-b]pyridine (PubChem CID 159852514) has the molecular formula C26H23N2S+ and a molecular weight of 398.57 g/mol. Its IUPAC name is 7-methyl-2-[1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium-4-yl]-[1]benzothiolo[2,3-b]pyridine.

Molecular Properties

Compound Name7-methyl-2-[1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium-4-yl]-[1]benzothiolo[2,3-b]pyridine
PubChem CID159852514
Molecular FormulaC26H23N2S+
Molecular Weight398.57 g/mol
Exact Mass398.18
IUPAC Name7-methyl-2-[1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium-4-yl]-[1]benzothiolo[2,3-b]pyridine
SMILES[2H]C([2H])([2H])c1c[n+](C)c(-c2ccccc2C)cc1-c1ccc2c(n1)sc1cc(C)ccc12
InChIInChI=1S/C26H23N2S/c1-16-9-10-20-21-11-12-23(27-26(21)29-25(20)13-16)22-14-24(28(4)15-18(22)3)19-8-6-5-7-17(19)2/h5-15H,1-4H3/q+1/i3D3
InChIKeyCINAYUAEFUNECZ-HPRDVNIFSA-N
XLogP6.53
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.57
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-2-(2-methylphenyl)-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-4-phenylpyridin-1-ium;1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium
CID 158140445
5,14-dimethyl-13-[2-methyl-4-(trideuteriomethyl)phenyl]-17-thia-2-aza-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene
CID 157291479
4-(1,8-dideuterio-5-methyl-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)-1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium
CID 160610617
8-[1,4-dimethyl-6-(2-methylphenyl)pyridin-1-ium-3-yl]-2-methyl-[1]benzothiolo[2,3-b]pyridine
CID 140829946
1-methyl-2-(2-methylphenyl)-4-(2,2,3,3-tetramethyl-1-benzofuran-7-yl)-5-(trideuteriomethyl)pyridin-1-ium
CID 140899456
1-methyl-2-(2-methylphenyl)-4-(1,1,2,2,2-pentadeuterioethyl)-5-(trideuteriomethyl)pyridin-1-ium
CID 164823768
5-ethyl-1-methyl-2-(2-methylphenyl)-4-(trideuteriomethyl)pyridin-1-ium
CID 164823798
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
1,5-dimethyl-2-(2-methyl-4-phenylphenyl)pyridin-1-ium;1,5-dimethyl-2-(2-methylphenyl)-4-phenylpyridin-1-ium;bis(1,4-dimethyl-2-(2-methyl-4-phenylphenyl)-5-(trideuteriomethyl)pyridin-1-ium);2-(2,4-dimethylphenyl)-1,5-dimethyl-4-phenylpyridin-1-ium;1-methyl-2-(2-methyl-4-phenylphenyl)-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium;1,4,5-trimethyl-2-(2-methyl-4-phenylphenyl)pyridin-1-ium
CID 160966715
2-deuterio-1-methyl-6-(2-methylphenyl)-3,4-bis(trideuteriomethyl)pyridin-1-ium
CID 153464912
4-(10,10-dimethylspiro[anthracene-9,1'-cyclopropane]-2-yl)-1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium
CID 140869215
5-(2-deuteriopropan-2-yl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;4-(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium;1,4-dimethyl-2-(2-methylphenyl)-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)pyridin-1-ium
CID 161072099

Frequently Asked Questions

What is the IUPAC name of 7-methyl-2-[1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium-4-yl]-[1]benzothiolo[2,3-b]pyridine?
The IUPAC name of 7-methyl-2-[1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium-4-yl]-[1]benzothiolo[2,3-b]pyridine (CID 159852514) is 7-methyl-2-[1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium-4-yl]-[1]benzothiolo[2,3-b]pyridine.
What is the SMILES notation for 7-methyl-2-[1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium-4-yl]-[1]benzothiolo[2,3-b]pyridine?
The canonical SMILES for 7-methyl-2-[1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium-4-yl]-[1]benzothiolo[2,3-b]pyridine is [2H]C([2H])([2H])c1c[n+](C)c(-c2ccccc2C)cc1-c1ccc2c(n1)sc1cc(C)ccc12.
What is the InChIKey of 7-methyl-2-[1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium-4-yl]-[1]benzothiolo[2,3-b]pyridine?
The InChIKey is CINAYUAEFUNECZ-HPRDVNIFSA-N. The full InChI is InChI=1S/C26H23N2S/c1-16-9-10-20-21-11-12-23(27-26(21)29-25(20)13-16)22-14-24(28(4)15-18(22)3)19-8-6-5-7-17(19)2/h5-15H,1-4H3/q+1/i3D3.
What are the key properties of 7-methyl-2-[1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium-4-yl]-[1]benzothiolo[2,3-b]pyridine?
7-methyl-2-[1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium-4-yl]-[1]benzothiolo[2,3-b]pyridine has a molecular weight of 398.57 g/mol, XLogP of 6.53, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2-[1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium-4-yl]-[1]benzothiolo[2,3-b]pyridine is sourced from PubChem (CID 159852514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).