1,2-dimethylpyridin-1-ium;1,3-dimethylpyridin-1-ium;1,4-dimethylpyridin-1-ium;methane;3-methyl-1,3-benzothiazol-3-ium;1-methylpyridin-1-ium;1-methyl-3H-pyrrol-1-ium;1-methylquinolin-1-ium

C51H68N7S+7 — CID 158483514

IUPAC1,2-dimethylpyridin-1-ium;1,3-dimethylpyridin-1-ium;1,4-dimethylpyridin-1-ium;methane;3-methyl-1,3-benzothiazol-3-ium;1-methylpyridin-1-ium;1-methyl-3H-pyrrol-1-ium;1-methylquinolin-1-ium
SMILESC.C[N+]1=CCC=C1.C[n+]1cccc2ccccc21.C[n+]1ccccc1.C[n+]1csc2ccccc21.Cc1cc[n+](C)cc1.Cc1ccc[n+](C)c1.Cc1cccc[n+]1C
InChIInChI=1S/C10H10N.C8H8NS.3C7H10N.C6H8N.C5H8N.CH4/c1-11-8-4-6-9-5-2-3-7-10(9)11;1-9-6-10-8-5-3-2-4-7(8)9;1-7-3-5-8(2)6-4-7;1-7-4-3-5-8(2)6-7;1-7-5-3-4-6-8(7)2;1-7-5-3-2-4-6-7;1-6-4-2-3-5-6;/h2-8H,1H3;2-6H,1H3;3*3-6H,1-2H3;2-6H,1H3;2,4-5H,3H2,1H3;1H4/q7*+1;
InChIKeyOFRWIMGWIOPQHH-UHFFFAOYSA-N
MW811.22 g/mol
LogP7.61
Rot. Bonds

About 1,2-dimethylpyridin-1-ium;1,3-dimethylpyridin-1-ium;1,4-dimethylpyridin-1-ium;methane;3-methyl-1,3-benzothiazol-3-ium;1-methylpyridin-1-ium;1-methyl-3H-pyrrol-1-ium;1-methylquinolin-1-ium

1,2-dimethylpyridin-1-ium;1,3-dimethylpyridin-1-ium;1,4-dimethylpyridin-1-ium;methane;3-methyl-1,3-benzothiazol-3-ium;1-methylpyridin-1-ium;1-methyl-3H-pyrrol-1-ium;1-methylquinolin-1-ium (PubChem CID 158483514) has the molecular formula C51H68N7S+7 and a molecular weight of 811.22 g/mol. Its IUPAC name is 1,2-dimethylpyridin-1-ium;1,3-dimethylpyridin-1-ium;1,4-dimethylpyridin-1-ium;methane;3-methyl-1,3-benzothiazol-3-ium;1-methylpyridin-1-ium;1-methyl-3H-pyrrol-1-ium;1-methylquinolin-1-ium.

Molecular Properties

Compound Name1,2-dimethylpyridin-1-ium;1,3-dimethylpyridin-1-ium;1,4-dimethylpyridin-1-ium;methane;3-methyl-1,3-benzothiazol-3-ium;1-methylpyridin-1-ium;1-methyl-3H-pyrrol-1-ium;1-methylquinolin-1-ium
PubChem CID158483514
Molecular FormulaC51H68N7S+7
Molecular Weight811.22 g/mol
Exact Mass810.52
IUPAC Name1,2-dimethylpyridin-1-ium;1,3-dimethylpyridin-1-ium;1,4-dimethylpyridin-1-ium;methane;3-methyl-1,3-benzothiazol-3-ium;1-methylpyridin-1-ium;1-methyl-3H-pyrrol-1-ium;1-methylquinolin-1-ium
SMILESC.C[N+]1=CCC=C1.C[n+]1cccc2ccccc21.C[n+]1ccccc1.C[n+]1csc2ccccc21.Cc1cc[n+](C)cc1.Cc1ccc[n+](C)c1.Cc1cccc[n+]1C
InChIInChI=1S/C10H10N.C8H8NS.3C7H10N.C6H8N.C5H8N.CH4/c1-11-8-4-6-9-5-2-3-7-10(9)11;1-9-6-10-8-5-3-2-4-7(8)9;1-7-3-5-8(2)6-4-7;1-7-4-3-5-8(2)6-7;1-7-5-3-4-6-8(7)2;1-7-5-3-2-4-6-7;1-6-4-2-3-5-6;/h2-8H,1H3;2-6H,1H3;3*3-6H,1-2H3;2-6H,1H3;2,4-5H,3H2,1H3;1H4/q7*+1;
InChIKeyOFRWIMGWIOPQHH-UHFFFAOYSA-N
XLogP7.61
TPSA26.29 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.22
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1,2-dimethylpyridin-1-ium;1,3-dimethylpyridin-1-ium;1,4-dimethylpyridin-1-ium;methane;3-methyl-1,3-benzothiazol-3-ium;1-methylpyridin-1-ium;1-methyl-3H-pyrrol-1-ium;1-methylquinolin-1-ium with MolForge

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Launch Full Analysis

Related Compounds

iodanium 3-methyl-1,3-benzothiazol-3-ium
CID 172825458
1,2-dimethylpyridin-1-ium;methane
CID 162122842
3-methyl-1,3-benzothiazol-3-ium tetrafluoroborate
CID 14360332
1,2-dimethylpyridin-1-ium;ethane;methane
CID 161162083
3,4-dimethyl-1,2,5-oxadiazole;1,2-dimethylpyridin-1-ium;1,3-dimethylpyridin-1-ium;1,4-dimethylpyridin-1-ium;3,4-dimethyl-1,2,5-thiadiazole;ethane;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;1-methyl-1,2,4-triazole
CID 157230545
deuterium monohydride;methane;toluene
CID 158938920
1-methylquinolin-1-ium acetate
CID 22998708
3-[(3-methylimidazol-3-ium-1-yl)methyl]-1,3-benzothiazol-3-ium
CID 177422665
benzenesulfonate;1,4-dimethylpyridin-1-ium
CID 134158648
carbanide;1,4-dimethylpyridin-1-ium
CID 158890367
2-bromo-1,3-thiazole-4-carboxylic acid;1,2-dimethylpyridin-1-ium;ethane
CID 176696276
1,3-dimethyl-2H-imidazole;1,4-dimethylpyridin-1-ium;tetramethylazanium
CID 162287352

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethylpyridin-1-ium;1,3-dimethylpyridin-1-ium;1,4-dimethylpyridin-1-ium;methane;3-methyl-1,3-benzothiazol-3-ium;1-methylpyridin-1-ium;1-methyl-3H-pyrrol-1-ium;1-methylquinolin-1-ium?
The IUPAC name of 1,2-dimethylpyridin-1-ium;1,3-dimethylpyridin-1-ium;1,4-dimethylpyridin-1-ium;methane;3-methyl-1,3-benzothiazol-3-ium;1-methylpyridin-1-ium;1-methyl-3H-pyrrol-1-ium;1-methylquinolin-1-ium (CID 158483514) is 1,2-dimethylpyridin-1-ium;1,3-dimethylpyridin-1-ium;1,4-dimethylpyridin-1-ium;methane;3-methyl-1,3-benzothiazol-3-ium;1-methylpyridin-1-ium;1-methyl-3H-pyrrol-1-ium;1-methylquinolin-1-ium.
What is the SMILES notation for 1,2-dimethylpyridin-1-ium;1,3-dimethylpyridin-1-ium;1,4-dimethylpyridin-1-ium;methane;3-methyl-1,3-benzothiazol-3-ium;1-methylpyridin-1-ium;1-methyl-3H-pyrrol-1-ium;1-methylquinolin-1-ium?
The canonical SMILES for 1,2-dimethylpyridin-1-ium;1,3-dimethylpyridin-1-ium;1,4-dimethylpyridin-1-ium;methane;3-methyl-1,3-benzothiazol-3-ium;1-methylpyridin-1-ium;1-methyl-3H-pyrrol-1-ium;1-methylquinolin-1-ium is C.C[N+]1=CCC=C1.C[n+]1cccc2ccccc21.C[n+]1ccccc1.C[n+]1csc2ccccc21.Cc1cc[n+](C)cc1.Cc1ccc[n+](C)c1.Cc1cccc[n+]1C.
What is the InChIKey of 1,2-dimethylpyridin-1-ium;1,3-dimethylpyridin-1-ium;1,4-dimethylpyridin-1-ium;methane;3-methyl-1,3-benzothiazol-3-ium;1-methylpyridin-1-ium;1-methyl-3H-pyrrol-1-ium;1-methylquinolin-1-ium?
The InChIKey is OFRWIMGWIOPQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N.C8H8NS.3C7H10N.C6H8N.C5H8N.CH4/c1-11-8-4-6-9-5-2-3-7-10(9)11;1-9-6-10-8-5-3-2-4-7(8)9;1-7-3-5-8(2)6-4-7;1-7-4-3-5-8(2)6-7;1-7-5-3-4-6-8(7)2;1-7-5-3-2-4-6-7;1-6-4-2-3-5-6;/h2-8H,1H3;2-6H,1H3;3*3-6H,1-2H3;2-6H,1H3;2,4-5H,3H2,1H3;1H4/q7*+1;.
What are the key properties of 1,2-dimethylpyridin-1-ium;1,3-dimethylpyridin-1-ium;1,4-dimethylpyridin-1-ium;methane;3-methyl-1,3-benzothiazol-3-ium;1-methylpyridin-1-ium;1-methyl-3H-pyrrol-1-ium;1-methylquinolin-1-ium?
1,2-dimethylpyridin-1-ium;1,3-dimethylpyridin-1-ium;1,4-dimethylpyridin-1-ium;methane;3-methyl-1,3-benzothiazol-3-ium;1-methylpyridin-1-ium;1-methyl-3H-pyrrol-1-ium;1-methylquinolin-1-ium has a molecular weight of 811.22 g/mol, XLogP of 7.61, 0 rotatable bonds, 0 hydrogen bond donors, and 1 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;methane;3-methyl-1,3-benzothiazol-3-ium;1-methylpyridin-1-ium;1-methyl-3H-pyrrol-1-ium;1-methylquinolin-1-ium is sourced from PubChem (CID 158483514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).