4-tert-butyl-2-chloro-1-oxidopyridin-1-ium;bis(4-tert-butyl-2-chloropyridine);3-tert-butyl-1-hydroxy-2-methylpyridin-1-ium;4-tert-butyl-2-methoxypyridine;3-tert-butyl-2-methyl-1-oxidopyridin-1-ium;5-tert-butyl-2-methyl-1-oxidopyridin-1-ium;3-tert-butyl-2-methylpyridine;4-tert-butyl-2-methylpyridine;5-tert-butyl-2-methylpyridine;4-tert-butyl-2-methylsulfanylpyridine;5-tert-butyl-2-methylsulfanylpyridine;4-tert-butyl-2-methylsulfonylpyridine;3-tert-butyl-1-oxidopyridin-1-ium;4-tert-butyl-1-oxidopyridin-1-ium;3-tert-butylpyridine;4-tert-butylpyridine;4-tert-butylpyridine-2-carbonitrile

C173H251Cl3N19O9S3+ — CID 161481980

IUPAC4-tert-butyl-2-chloro-1-oxidopyridin-1-ium;bis(4-tert-butyl-2-chloropyridine);3-tert-butyl-1-hydroxy-2-methylpyridin-1-ium;4-tert-butyl-2-methoxypyridine;3-tert-butyl-2-methyl-1-oxidopyridin-1-ium;5-tert-butyl-2-methyl-1-oxidopyridin-1-ium;3-tert-butyl-2-methylpyridine;4-tert-butyl-2-methylpyridine;5-tert-butyl-2-methylpyridine;4-tert-butyl-2-methylsulfanylpyridine;5-tert-butyl-2-methylsulfanylpyridine;4-tert-butyl-2-methylsulfonylpyridine;3-tert-butyl-1-oxidopyridin-1-ium;4-tert-butyl-1-oxidopyridin-1-ium;3-tert-butylpyridine;4-tert-butylpyridine;4-tert-butylpyridine-2-carbonitrile
SMILESCC(C)(C)c1cc[n+]([O-])c(Cl)c1.CC(C)(C)c1cc[n+]([O-])cc1.CC(C)(C)c1ccc[n+]([O-])c1.CC(C)(C)c1cccnc1.CC(C)(C)c1ccnc(C#N)c1.CC(C)(C)c1ccnc(Cl)c1.CC(C)(C)c1ccnc(Cl)c1.CC(C)(C)c1ccnc(S(C)(=O)=O)c1.CC(C)(C)c1ccncc1.COc1cc(C(C)(C)C)ccn1.CSc1cc(C(C)(C)C)ccn1.CSc1ccc(C(C)(C)C)cn1.Cc1c(C(C)(C)C)ccc[n+]1O.Cc1c(C(C)(C)C)ccc[n+]1[O-].Cc1cc(C(C)(C)C)ccn1.Cc1ccc(C(C)(C)C)c[n+]1[O-].Cc1ccc(C(C)(C)C)cn1.Cc1ncccc1C(C)(C)C
InChIInChI=1S/C10H12N2.C10H15NO2S.2C10H15NO.C10H16NO.C10H15NO.2C10H15NS.3C10H15N.C9H12ClNO.2C9H12ClN.2C9H13NO.2C9H13N/c1-10(2,3)8-4-5-12-9(6-8)7-11;1-10(2,3)8-5-6-11-9(7-8)14(4,12)13;1-10(2,3)8-5-6-11-9(7-8)12-4;1-8-5-6-9(7-11(8)12)10(2,3)4;2*1-8-9(10(2,3)4)6-5-7-11(8)12;1-10(2,3)8-5-6-11-9(7-8)12-4;1-10(2,3)8-5-6-9(12-4)11-7-8;1-8-7-9(5-6-11-8)10(2,3)4;1-8-5-6-9(7-11-8)10(2,3)4;1-8-9(10(2,3)4)6-5-7-11-8;1-9(2,3)7-4-5-11(12)8(10)6-7;2*1-9(2,3)7-4-5-11-8(10)6-7;1-9(2,3)8-4-6-10(11)7-5-8;1-9(2,3)8-5-4-6-10(11)7-8;1-9(2,3)8-4-6-10-7-5-8;1-9(2,3)8-5-4-6-10-7-8/h4-6H,1-3H3;5-7H,1-4H3;2*5-7H,1-4H3;5-7,12H,1-4H3;3*5-7H,1-4H3;3*5-7H,1-4H3;4-6H,1-3H3;2*4-6H,1-3H3;2*4-7H,1-3H3;2*4-7H,1-3H3/q;;;;+1;;;;;;;;;;;;;
InChIKeyNSSHTTPQYBQRBD-UHFFFAOYSA-N
MW2943.59 g/mol
LogP42.68
Rot. Bonds4

About 4-tert-butyl-2-chloro-1-oxidopyridin-1-ium;bis(4-tert-butyl-2-chloropyridine);3-tert-butyl-1-hydroxy-2-methylpyridin-1-ium;4-tert-butyl-2-methoxypyridine;3-tert-butyl-2-methyl-1-oxidopyridin-1-ium;5-tert-butyl-2-methyl-1-oxidopyridin-1-ium;3-tert-butyl-2-methylpyridine;4-tert-butyl-2-methylpyridine;5-tert-butyl-2-methylpyridine;4-tert-butyl-2-methylsulfanylpyridine;5-tert-butyl-2-methylsulfanylpyridine;4-tert-butyl-2-methylsulfonylpyridine;3-tert-butyl-1-oxidopyridin-1-ium;4-tert-butyl-1-oxidopyridin-1-ium;3-tert-butylpyridine;4-tert-butylpyridine;4-tert-butylpyridine-2-carbonitrile

4-tert-butyl-2-chloro-1-oxidopyridin-1-ium;bis(4-tert-butyl-2-chloropyridine);3-tert-butyl-1-hydroxy-2-methylpyridin-1-ium;4-tert-butyl-2-methoxypyridine;3-tert-butyl-2-methyl-1-oxidopyridin-1-ium;5-tert-butyl-2-methyl-1-oxidopyridin-1-ium;3-tert-butyl-2-methylpyridine;4-tert-butyl-2-methylpyridine;5-tert-butyl-2-methylpyridine;4-tert-butyl-2-methylsulfanylpyridine;5-tert-butyl-2-methylsulfanylpyridine;4-tert-butyl-2-methylsulfonylpyridine;3-tert-butyl-1-oxidopyridin-1-ium;4-tert-butyl-1-oxidopyridin-1-ium;3-tert-butylpyridine;4-tert-butylpyridine;4-tert-butylpyridine-2-carbonitrile (PubChem CID 161481980) has the molecular formula C173H251Cl3N19O9S3+ and a molecular weight of 2943.59 g/mol. Its IUPAC name is 4-tert-butyl-2-chloro-1-oxidopyridin-1-ium;bis(4-tert-butyl-2-chloropyridine);3-tert-butyl-1-hydroxy-2-methylpyridin-1-ium;4-tert-butyl-2-methoxypyridine;3-tert-butyl-2-methyl-1-oxidopyridin-1-ium;5-tert-butyl-2-methyl-1-oxidopyridin-1-ium;3-tert-butyl-2-methylpyridine;4-tert-butyl-2-methylpyridine;5-tert-butyl-2-methylpyridine;4-tert-butyl-2-methylsulfanylpyridine;5-tert-butyl-2-methylsulfanylpyridine;4-tert-butyl-2-methylsulfonylpyridine;3-tert-butyl-1-oxidopyridin-1-ium;4-tert-butyl-1-oxidopyridin-1-ium;3-tert-butylpyridine;4-tert-butylpyridine;4-tert-butylpyridine-2-carbonitrile.

Molecular Properties

Compound Name4-tert-butyl-2-chloro-1-oxidopyridin-1-ium;bis(4-tert-butyl-2-chloropyridine);3-tert-butyl-1-hydroxy-2-methylpyridin-1-ium;4-tert-butyl-2-methoxypyridine;3-tert-butyl-2-methyl-1-oxidopyridin-1-ium;5-tert-butyl-2-methyl-1-oxidopyridin-1-ium;3-tert-butyl-2-methylpyridine;4-tert-butyl-2-methylpyridine;5-tert-butyl-2-methylpyridine;4-tert-butyl-2-methylsulfanylpyridine;5-tert-butyl-2-methylsulfanylpyridine;4-tert-butyl-2-methylsulfonylpyridine;3-tert-butyl-1-oxidopyridin-1-ium;4-tert-butyl-1-oxidopyridin-1-ium;3-tert-butylpyridine;4-tert-butylpyridine;4-tert-butylpyridine-2-carbonitrile
PubChem CID161481980
Molecular FormulaC173H251Cl3N19O9S3+
Molecular Weight2943.59 g/mol
Exact Mass2939.80
IUPAC Name4-tert-butyl-2-chloro-1-oxidopyridin-1-ium;bis(4-tert-butyl-2-chloropyridine);3-tert-butyl-1-hydroxy-2-methylpyridin-1-ium;4-tert-butyl-2-methoxypyridine;3-tert-butyl-2-methyl-1-oxidopyridin-1-ium;5-tert-butyl-2-methyl-1-oxidopyridin-1-ium;3-tert-butyl-2-methylpyridine;4-tert-butyl-2-methylpyridine;5-tert-butyl-2-methylpyridine;4-tert-butyl-2-methylsulfanylpyridine;5-tert-butyl-2-methylsulfanylpyridine;4-tert-butyl-2-methylsulfonylpyridine;3-tert-butyl-1-oxidopyridin-1-ium;4-tert-butyl-1-oxidopyridin-1-ium;3-tert-butylpyridine;4-tert-butylpyridine;4-tert-butylpyridine-2-carbonitrile
SMILESCC(C)(C)c1cc[n+]([O-])c(Cl)c1.CC(C)(C)c1cc[n+]([O-])cc1.CC(C)(C)c1ccc[n+]([O-])c1.CC(C)(C)c1cccnc1.CC(C)(C)c1ccnc(C#N)c1.CC(C)(C)c1ccnc(Cl)c1.CC(C)(C)c1ccnc(Cl)c1.CC(C)(C)c1ccnc(S(C)(=O)=O)c1.CC(C)(C)c1ccncc1.COc1cc(C(C)(C)C)ccn1.CSc1cc(C(C)(C)C)ccn1.CSc1ccc(C(C)(C)C)cn1.Cc1c(C(C)(C)C)ccc[n+]1O.Cc1c(C(C)(C)C)ccc[n+]1[O-].Cc1cc(C(C)(C)C)ccn1.Cc1ccc(C(C)(C)C)c[n+]1[O-].Cc1ccc(C(C)(C)C)cn1.Cc1ncccc1C(C)(C)C
InChIInChI=1S/C10H12N2.C10H15NO2S.2C10H15NO.C10H16NO.C10H15NO.2C10H15NS.3C10H15N.C9H12ClNO.2C9H12ClN.2C9H13NO.2C9H13N/c1-10(2,3)8-4-5-12-9(6-8)7-11;1-10(2,3)8-5-6-11-9(7-8)14(4,12)13;1-10(2,3)8-5-6-11-9(7-8)12-4;1-8-5-6-9(7-11(8)12)10(2,3)4;2*1-8-9(10(2,3)4)6-5-7-11(8)12;1-10(2,3)8-5-6-11-9(7-8)12-4;1-10(2,3)8-5-6-9(12-4)11-7-8;1-8-7-9(5-6-11-8)10(2,3)4;1-8-5-6-9(7-11-8)10(2,3)4;1-8-9(10(2,3)4)6-5-7-11-8;1-9(2,3)7-4-5-11(12)8(10)6-7;2*1-9(2,3)7-4-5-11-8(10)6-7;1-9(2,3)8-4-6-10(11)7-5-8;1-9(2,3)8-5-4-6-10(11)7-8;1-9(2,3)8-4-6-10-7-5-8;1-9(2,3)8-5-4-6-10-7-8/h4-6H,1-3H3;5-7H,1-4H3;2*5-7H,1-4H3;5-7,12H,1-4H3;3*5-7H,1-4H3;3*5-7H,1-4H3;4-6H,1-3H3;2*4-6H,1-3H3;2*4-7H,1-3H3;2*4-7H,1-3H3/q;;;;+1;;;;;;;;;;;;;
InChIKeyNSSHTTPQYBQRBD-UHFFFAOYSA-N
XLogP42.68
TPSA380.65 Ų
H-Bond Donors1
H-Bond Acceptors24
Rotatable Bonds4
Heavy Atoms207
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002943.59
LogP ≤ 542.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-tert-butyl-2-chloro-1-oxidopyridin-1-ium;bis(4-tert-butyl-2-chloropyridine);3-tert-butyl-1-hydroxy-2-methylpyridin-1-ium;4-tert-butyl-2-methoxypyridine;3-tert-butyl-2-methyl-1-oxidopyridin-1-ium;5-tert-butyl-2-methyl-1-oxidopyridin-1-ium;3-tert-butyl-2-methylpyridine;4-tert-butyl-2-methylpyridine;5-tert-butyl-2-methylpyridine;4-tert-butyl-2-methylsulfanylpyridine;5-tert-butyl-2-methylsulfanylpyridine;4-tert-butyl-2-methylsulfonylpyridine;3-tert-butyl-1-oxidopyridin-1-ium;4-tert-butyl-1-oxidopyridin-1-ium;3-tert-butylpyridine;4-tert-butylpyridine;4-tert-butylpyridine-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-tert-butyl-2-chloro-1-oxidopyridin-1-ium;4-tert-butyl-2-chloropyridine;5-tert-butyl-2-chloropyridine;4-tert-butyl-2-methoxypyridine;3-tert-butyl-2-methyl-1-oxidopyridin-1-ium;5-tert-butyl-2-methyl-1-oxidopyridin-1-ium;3-tert-butyl-2-methylpyridine;4-tert-butyl-2-methylpyridine;5-tert-butyl-2-methylpyridine;4-tert-butyl-2-methylsulfanylpyridine;5-tert-butyl-2-methylsulfanylpyridine;4-tert-butyl-2-methylsulfonylpyridine;5-tert-butyl-2-methylsulfonylpyridine;3-tert-butyl-1-oxidopyridin-1-ium;4-tert-butylpyridin-2-amine;4-tert-butylpyridine-2-carbonitrile;4-tert-butyl-1H-pyridin-2-one;4-(5-tert-butyl-2-pyridinyl)morpholine
CID 157317809
4-Tert-butyl-2-chloro-1-oxidopyridin-1-ium;bis(4-tert-butyl-2-chloropyridine);3-tert-butyl-1-hydroxy-2-methylpyridin-1-ium;4-tert-butyl-2-methoxypyridine;3-tert-butyl-2-methyl-1-oxidopyridin-1-ium;5-tert-butyl-2-methyl-1-oxidopyridin-1-ium;3-tert-butyl-2-methylpyridine;4-tert-butyl-2-methylpyridine;5-tert-butyl-2-methylpyridine;4-tert-butyl-2-methylsulfanylpyridine;5-tert-butyl-2-methylsulfanylpyridine;4-tert-butyl-2-methylsulfonylpyridine;5-tert-butyl-2-methylsulfonylpyridine;3-tert-butyl-1-oxidopyridin-1-ium;4-tert-butylpyridine-2-carbonitrile
CID 157561399
4-Tert-butyl-2-chloro-1-oxidopyridin-1-ium;bis(4-tert-butyl-2-chloropyridine);5-tert-butyl-2-chloropyridine;3-tert-butyl-1-hydroxy-2-methylpyridin-1-ium;4-tert-butyl-2-methoxypyridine;3-tert-butyl-2-methyl-1-oxidopyridin-1-ium;5-tert-butyl-2-methyl-1-oxidopyridin-1-ium;3-tert-butyl-2-methylpyridine;4-tert-butyl-2-methylpyridine;5-tert-butyl-2-methylpyridine;4-tert-butyl-2-methylsulfanylpyridine;5-tert-butyl-2-methylsulfanylpyridine;4-tert-butyl-2-methylsulfonylpyridine;5-tert-butyl-2-methylsulfonylpyridine;3-tert-butyl-1-oxidopyridin-1-ium;4-tert-butylpyridine-2-carbonitrile;4-(5-tert-butyl-2-pyridinyl)morpholine
CID 157781510
4-Tert-butyl-2-chloro-1-oxidopyridin-1-ium;bis(4-tert-butyl-2-chloropyridine);5-tert-butyl-2-chloropyridine;3-tert-butyl-1-hydroxy-2-methylpyridin-1-ium;4-tert-butyl-2-methoxypyridine;3-tert-butyl-2-methyl-1-oxidopyridin-1-ium;5-tert-butyl-2-methyl-1-oxidopyridin-1-ium;3-tert-butyl-2-methylpyridine;4-tert-butyl-2-methylpyridine;5-tert-butyl-2-methylpyridine;4-tert-butyl-2-methylsulfanylpyridine;5-tert-butyl-2-methylsulfanylpyridine;4-tert-butyl-2-methylsulfonylpyridine;5-tert-butyl-2-methylsulfonylpyridine;3-tert-butyl-1-oxidopyridin-1-ium;4-tert-butylpyridine-2-carbonitrile
CID 158715061
4-tert-butyl-2-chloro-1-oxidopyridin-1-ium;4-tert-butyl-2-chloropyridine;5-tert-butyl-2-chloropyridine;4-tert-butyl-2-methoxypyridine;3-tert-butyl-2-methyl-1-oxidopyridin-1-ium;5-tert-butyl-2-methyl-1-oxidopyridin-1-ium;3-tert-butyl-2-methylpyridine;3-tert-butyl-4-methylpyridine;4-tert-butyl-2-methylpyridine;5-tert-butyl-2-methylpyridine;4-tert-butyl-2-methylsulfanylpyridine;5-tert-butyl-2-methylsulfanylpyridine;4-tert-butyl-2-methylsulfonylpyridine;5-tert-butyl-2-methylsulfonylpyridine;3-tert-butyl-1-oxidopyridin-1-ium;4-tert-butylpyridin-2-amine;4-tert-butylpyridine-2-carbonitrile;4-tert-butyl-1H-pyridin-2-one;4-(5-tert-butyl-2-pyridinyl)morpholine
CID 159058825
4-Tert-butyl-2-chloro-1-oxidopyridin-1-ium;bis(4-tert-butyl-2-chloropyridine);5-tert-butyl-2-chloropyridine;3-tert-butyl-1-hydroxy-2-methylpyridin-1-ium;4-tert-butyl-2-methoxypyridine;3-tert-butyl-2-methyl-1-oxidopyridin-1-ium;5-tert-butyl-2-methyl-1-oxidopyridin-1-ium;3-tert-butyl-2-methylpyridine;4-tert-butyl-2-methylpyridine;5-tert-butyl-2-methylpyridine;4-tert-butyl-2-methylsulfanylpyridine;5-tert-butyl-2-methylsulfanylpyridine;4-tert-butyl-2-methylsulfonylpyridine;5-tert-butyl-2-methylsulfonylpyridine;3-tert-butyl-1-oxidopyridin-1-ium;4-tert-butyl-1-oxidopyridin-1-ium;3-tert-butylpyridine;4-tert-butylpyridine;4-tert-butylpyridine-2-carbonitrile
CID 160308694
4-Tert-butyl-2-chloro-1-oxidopyridin-1-ium;bis(4-tert-butyl-2-chloropyridine);5-tert-butyl-2-chloropyridine;3-tert-butyl-1-hydroxy-2-methylpyridin-1-ium;4-tert-butyl-2-methoxypyridine;3-tert-butyl-2-methyl-1-oxidopyridin-1-ium;5-tert-butyl-2-methyl-1-oxidopyridin-1-ium;4-tert-butyl-2-methylpyridine;5-tert-butyl-2-methylpyridine;3-tert-butyl-2-methylpyridin-1-ium;4-tert-butyl-2-methylsulfanylpyridine;5-tert-butyl-2-methylsulfanylpyridine;4-tert-butyl-2-methylsulfonylpyridine;5-tert-butyl-2-methylsulfonylpyridine;3-tert-butyl-1-oxidopyridin-1-ium;4-tert-butyl-1-oxidopyridin-1-ium;3-tert-butylpyridine;4-tert-butylpyridine;4-tert-butylpyridine-2-carbonitrile
CID 160308695
2-Chloro-4-methyl-1-oxidopyridin-1-ium;bis(2-chloro-4-methylpyridine);2-chloro-5-methylpyridine;2,3-dimethyl-1-oxidopyridin-1-ium;2,5-dimethyl-1-oxidopyridin-1-ium;2,3-dimethylpyridine;2,4-dimethylpyridine;2,5-dimethylpyridine;ethane;ethene;1-hydroxy-2,3-dimethylpyridin-1-ium;2-methoxy-4-methylpyridine;4-methyl-2-methylsulfanylpyridine;5-methyl-2-methylsulfanylpyridine;4-methyl-2-methylsulfonylpyridine;5-methyl-2-methylsulfonylpyridine;3-methyl-1-oxidopyridin-1-ium;4-methyl-1-oxidopyridin-1-ium;3-methylpyridine;4-methylpyridine;4-methylpyridine-2-carbonitrile
CID 161284046
4-tert-butyl-2-chloro-1-oxidopyridin-1-ium;4-tert-butyl-2-chloropyridine;5-tert-butyl-2-chloropyridine;4-tert-butyl-2-methoxypyridine;3-tert-butyl-2-methyl-1-oxidopyridin-1-ium;5-tert-butyl-2-methyl-1-oxidopyridin-1-ium;2-tert-butyl-6-methylpyridine;3-tert-butyl-2-methylpyridine;3-tert-butyl-4-methylpyridine;4-tert-butyl-2-methylpyridine;5-tert-butyl-2-methylpyridine;4-tert-butyl-2-methylsulfanylpyridine;5-tert-butyl-2-methylsulfanylpyridine;4-tert-butyl-2-methylsulfonylpyridine;5-tert-butyl-2-methylsulfonylpyridine;2-tert-butyl-1-oxidopyridin-1-ium;3-tert-butyl-1-oxidopyridin-1-ium;4-tert-butylpyridin-2-amine;2-tert-butylpyridine;4-tert-butylpyridine-2-carbonitrile;4-tert-butyl-1H-pyridin-2-one;4-(5-tert-butyl-2-pyridinyl)morpholine
CID 161785621

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-chloro-1-oxidopyridin-1-ium;bis(4-tert-butyl-2-chloropyridine);3-tert-butyl-1-hydroxy-2-methylpyridin-1-ium;4-tert-butyl-2-methoxypyridine;3-tert-butyl-2-methyl-1-oxidopyridin-1-ium;5-tert-butyl-2-methyl-1-oxidopyridin-1-ium;3-tert-butyl-2-methylpyridine;4-tert-butyl-2-methylpyridine;5-tert-butyl-2-methylpyridine;4-tert-butyl-2-methylsulfanylpyridine;5-tert-butyl-2-methylsulfanylpyridine;4-tert-butyl-2-methylsulfonylpyridine;3-tert-butyl-1-oxidopyridin-1-ium;4-tert-butyl-1-oxidopyridin-1-ium;3-tert-butylpyridine;4-tert-butylpyridine;4-tert-butylpyridine-2-carbonitrile?
The IUPAC name of 4-tert-butyl-2-chloro-1-oxidopyridin-1-ium;bis(4-tert-butyl-2-chloropyridine);3-tert-butyl-1-hydroxy-2-methylpyridin-1-ium;4-tert-butyl-2-methoxypyridine;3-tert-butyl-2-methyl-1-oxidopyridin-1-ium;5-tert-butyl-2-methyl-1-oxidopyridin-1-ium;3-tert-butyl-2-methylpyridine;4-tert-butyl-2-methylpyridine;5-tert-butyl-2-methylpyridine;4-tert-butyl-2-methylsulfanylpyridine;5-tert-butyl-2-methylsulfanylpyridine;4-tert-butyl-2-methylsulfonylpyridine;3-tert-butyl-1-oxidopyridin-1-ium;4-tert-butyl-1-oxidopyridin-1-ium;3-tert-butylpyridine;4-tert-butylpyridine;4-tert-butylpyridine-2-carbonitrile (CID 161481980) is 4-tert-butyl-2-chloro-1-oxidopyridin-1-ium;bis(4-tert-butyl-2-chloropyridine);3-tert-butyl-1-hydroxy-2-methylpyridin-1-ium;4-tert-butyl-2-methoxypyridine;3-tert-butyl-2-methyl-1-oxidopyridin-1-ium;5-tert-butyl-2-methyl-1-oxidopyridin-1-ium;3-tert-butyl-2-methylpyridine;4-tert-butyl-2-methylpyridine;5-tert-butyl-2-methylpyridine;4-tert-butyl-2-methylsulfanylpyridine;5-tert-butyl-2-methylsulfanylpyridine;4-tert-butyl-2-methylsulfonylpyridine;3-tert-butyl-1-oxidopyridin-1-ium;4-tert-butyl-1-oxidopyridin-1-ium;3-tert-butylpyridine;4-tert-butylpyridine;4-tert-butylpyridine-2-carbonitrile.
What is the SMILES notation for 4-tert-butyl-2-chloro-1-oxidopyridin-1-ium;bis(4-tert-butyl-2-chloropyridine);3-tert-butyl-1-hydroxy-2-methylpyridin-1-ium;4-tert-butyl-2-methoxypyridine;3-tert-butyl-2-methyl-1-oxidopyridin-1-ium;5-tert-butyl-2-methyl-1-oxidopyridin-1-ium;3-tert-butyl-2-methylpyridine;4-tert-butyl-2-methylpyridine;5-tert-butyl-2-methylpyridine;4-tert-butyl-2-methylsulfanylpyridine;5-tert-butyl-2-methylsulfanylpyridine;4-tert-butyl-2-methylsulfonylpyridine;3-tert-butyl-1-oxidopyridin-1-ium;4-tert-butyl-1-oxidopyridin-1-ium;3-tert-butylpyridine;4-tert-butylpyridine;4-tert-butylpyridine-2-carbonitrile?
The canonical SMILES for 4-tert-butyl-2-chloro-1-oxidopyridin-1-ium;bis(4-tert-butyl-2-chloropyridine);3-tert-butyl-1-hydroxy-2-methylpyridin-1-ium;4-tert-butyl-2-methoxypyridine;3-tert-butyl-2-methyl-1-oxidopyridin-1-ium;5-tert-butyl-2-methyl-1-oxidopyridin-1-ium;3-tert-butyl-2-methylpyridine;4-tert-butyl-2-methylpyridine;5-tert-butyl-2-methylpyridine;4-tert-butyl-2-methylsulfanylpyridine;5-tert-butyl-2-methylsulfanylpyridine;4-tert-butyl-2-methylsulfonylpyridine;3-tert-butyl-1-oxidopyridin-1-ium;4-tert-butyl-1-oxidopyridin-1-ium;3-tert-butylpyridine;4-tert-butylpyridine;4-tert-butylpyridine-2-carbonitrile is CC(C)(C)c1cc[n+]([O-])c(Cl)c1.CC(C)(C)c1cc[n+]([O-])cc1.CC(C)(C)c1ccc[n+]([O-])c1.CC(C)(C)c1cccnc1.CC(C)(C)c1ccnc(C#N)c1.CC(C)(C)c1ccnc(Cl)c1.CC(C)(C)c1ccnc(Cl)c1.CC(C)(C)c1ccnc(S(C)(=O)=O)c1.CC(C)(C)c1ccncc1.COc1cc(C(C)(C)C)ccn1.CSc1cc(C(C)(C)C)ccn1.CSc1ccc(C(C)(C)C)cn1.Cc1c(C(C)(C)C)ccc[n+]1O.Cc1c(C(C)(C)C)ccc[n+]1[O-].Cc1cc(C(C)(C)C)ccn1.Cc1ccc(C(C)(C)C)c[n+]1[O-].Cc1ccc(C(C)(C)C)cn1.Cc1ncccc1C(C)(C)C.
What is the InChIKey of 4-tert-butyl-2-chloro-1-oxidopyridin-1-ium;bis(4-tert-butyl-2-chloropyridine);3-tert-butyl-1-hydroxy-2-methylpyridin-1-ium;4-tert-butyl-2-methoxypyridine;3-tert-butyl-2-methyl-1-oxidopyridin-1-ium;5-tert-butyl-2-methyl-1-oxidopyridin-1-ium;3-tert-butyl-2-methylpyridine;4-tert-butyl-2-methylpyridine;5-tert-butyl-2-methylpyridine;4-tert-butyl-2-methylsulfanylpyridine;5-tert-butyl-2-methylsulfanylpyridine;4-tert-butyl-2-methylsulfonylpyridine;3-tert-butyl-1-oxidopyridin-1-ium;4-tert-butyl-1-oxidopyridin-1-ium;3-tert-butylpyridine;4-tert-butylpyridine;4-tert-butylpyridine-2-carbonitrile?
The InChIKey is NSSHTTPQYBQRBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2.C10H15NO2S.2C10H15NO.C10H16NO.C10H15NO.2C10H15NS.3C10H15N.C9H12ClNO.2C9H12ClN.2C9H13NO.2C9H13N/c1-10(2,3)8-4-5-12-9(6-8)7-11;1-10(2,3)8-5-6-11-9(7-8)14(4,12)13;1-10(2,3)8-5-6-11-9(7-8)12-4;1-8-5-6-9(7-11(8)12)10(2,3)4;2*1-8-9(10(2,3)4)6-5-7-11(8)12;1-10(2,3)8-5-6-11-9(7-8)12-4;1-10(2,3)8-5-6-9(12-4)11-7-8;1-8-7-9(5-6-11-8)10(2,3)4;1-8-5-6-9(7-11-8)10(2,3)4;1-8-9(10(2,3)4)6-5-7-11-8;1-9(2,3)7-4-5-11(12)8(10)6-7;2*1-9(2,3)7-4-5-11-8(10)6-7;1-9(2,3)8-4-6-10(11)7-5-8;1-9(2,3)8-5-4-6-10(11)7-8;1-9(2,3)8-4-6-10-7-5-8;1-9(2,3)8-5-4-6-10-7-8/h4-6H,1-3H3;5-7H,1-4H3;2*5-7H,1-4H3;5-7,12H,1-4H3;3*5-7H,1-4H3;3*5-7H,1-4H3;4-6H,1-3H3;2*4-6H,1-3H3;2*4-7H,1-3H3;2*4-7H,1-3H3/q;;;;+1;;;;;;;;;;;;;.
What are the key properties of 4-tert-butyl-2-chloro-1-oxidopyridin-1-ium;bis(4-tert-butyl-2-chloropyridine);3-tert-butyl-1-hydroxy-2-methylpyridin-1-ium;4-tert-butyl-2-methoxypyridine;3-tert-butyl-2-methyl-1-oxidopyridin-1-ium;5-tert-butyl-2-methyl-1-oxidopyridin-1-ium;3-tert-butyl-2-methylpyridine;4-tert-butyl-2-methylpyridine;5-tert-butyl-2-methylpyridine;4-tert-butyl-2-methylsulfanylpyridine;5-tert-butyl-2-methylsulfanylpyridine;4-tert-butyl-2-methylsulfonylpyridine;3-tert-butyl-1-oxidopyridin-1-ium;4-tert-butyl-1-oxidopyridin-1-ium;3-tert-butylpyridine;4-tert-butylpyridine;4-tert-butylpyridine-2-carbonitrile?
4-tert-butyl-2-chloro-1-oxidopyridin-1-ium;bis(4-tert-butyl-2-chloropyridine);3-tert-butyl-1-hydroxy-2-methylpyridin-1-ium;4-tert-butyl-2-methoxypyridine;3-tert-butyl-2-methyl-1-oxidopyridin-1-ium;5-tert-butyl-2-methyl-1-oxidopyridin-1-ium;3-tert-butyl-2-methylpyridine;4-tert-butyl-2-methylpyridine;5-tert-butyl-2-methylpyridine;4-tert-butyl-2-methylsulfanylpyridine;5-tert-butyl-2-methylsulfanylpyridine;4-tert-butyl-2-methylsulfonylpyridine;3-tert-butyl-1-oxidopyridin-1-ium;4-tert-butyl-1-oxidopyridin-1-ium;3-tert-butylpyridine;4-tert-butylpyridine;4-tert-butylpyridine-2-carbonitrile has a molecular weight of 2943.59 g/mol, XLogP of 42.68, 4 rotatable bonds, 1 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-chloro-1-oxidopyridin-1-ium;bis(4-tert-butyl-2-chloropyridine);3-tert-butyl-1-hydroxy-2-methylpyridin-1-ium;4-tert-butyl-2-methoxypyridine;3-tert-butyl-2-methyl-1-oxidopyridin-1-ium;5-tert-butyl-2-methyl-1-oxidopyridin-1-ium;3-tert-butyl-2-methylpyridine;4-tert-butyl-2-methylpyridine;5-tert-butyl-2-methylpyridine;4-tert-butyl-2-methylsulfanylpyridine;5-tert-butyl-2-methylsulfanylpyridine;4-tert-butyl-2-methylsulfonylpyridine;3-tert-butyl-1-oxidopyridin-1-ium;4-tert-butyl-1-oxidopyridin-1-ium;3-tert-butylpyridine;4-tert-butylpyridine;4-tert-butylpyridine-2-carbonitrile is sourced from PubChem (CID 161481980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).