4-tert-butylpyridine;2-cyclopropyl-5-ethyl-1-methylimidazole;4-cyclopropyl-5-ethyl-1-methylimidazole;2,5-diethyl-1,4-dimethylimidazole;2-ethoxy-4-ethylpyrimidine;4-ethylaniline;5-ethyl-1,2-dimethylimidazole;5-ethyl-1,4-dimethylimidazole;3-ethyl-4,5-dimethyl-1,2,4-triazole;4-ethyl-1-hydroxypyridin-1-ium;5-ethyl-2-isocyano-1-methylimidazole;4-ethyl-2-methoxypyridine;2-ethyl-1-methylimidazole;4-ethyl-1-methylimidazole;4-ethyl-5-methyl-1H-imidazole;5-ethyl-1-methylimidazole;5-ethyl-1-methylimidazole-4-carbonitrile;5-(5-ethyl-1-methylimidazol-4-yl)-2H-tetrazole;5-ethyl-1-methyl-4-(2,2,2-trifluoroethyl)imidazole;3-ethylpyridine;4-ethylpyridine;4-ethylpyrimidin-2-amine;2-ethylpyrimidine;4-ethylpyrimidine;5-ethyl-1,3-thiazole;4-ethyl-1,3,5-trimethylpyrazole;2-methyl-1-propylimidazole;4-[(1S)-1-phenylethyl]pyridine;1-propylimidazole;toluene

C218H322F3N58O3S+ — CID 159910092

IUPAC4-tert-butylpyridine;2-cyclopropyl-5-ethyl-1-methylimidazole;4-cyclopropyl-5-ethyl-1-methylimidazole;2,5-diethyl-1,4-dimethylimidazole;2-ethoxy-4-ethylpyrimidine;4-ethylaniline;5-ethyl-1,2-dimethylimidazole;5-ethyl-1,4-dimethylimidazole;3-ethyl-4,5-dimethyl-1,2,4-triazole;4-ethyl-1-hydroxypyridin-1-ium;5-ethyl-2-isocyano-1-methylimidazole;4-ethyl-2-methoxypyridine;2-ethyl-1-methylimidazole;4-ethyl-1-methylimidazole;4-ethyl-5-methyl-1H-imidazole;5-ethyl-1-methylimidazole;5-ethyl-1-methylimidazole-4-carbonitrile;5-(5-ethyl-1-methylimidazol-4-yl)-2H-tetrazole;5-ethyl-1-methyl-4-(2,2,2-trifluoroethyl)imidazole;3-ethylpyridine;4-ethylpyridine;4-ethylpyrimidin-2-amine;2-ethylpyrimidine;4-ethylpyrimidine;5-ethyl-1,3-thiazole;4-ethyl-1,3,5-trimethylpyrazole;2-methyl-1-propylimidazole;4-[(1S)-1-phenylethyl]pyridine;1-propylimidazole;toluene
SMILESCC(C)(C)c1ccncc1.CCCn1ccnc1.CCCn1ccnc1C.CCOc1nccc(CC)n1.CCc1c(-c2nn[nH]n2)ncn1C.CCc1c(C#N)ncn1C.CCc1c(C)ncn1C.CCc1c(C)nn(C)c1C.CCc1c(C2CC2)ncn1C.CCc1c(CC(F)(F)F)ncn1C.CCc1cc[n+](O)cc1.CCc1ccc(N)cc1.CCc1cccnc1.CCc1ccnc(N)n1.CCc1ccnc(OC)c1.CCc1ccncc1.CCc1ccncn1.CCc1cn(C)cn1.CCc1cnc(C)n1C.CCc1cnc(C2CC2)n1C.CCc1cncn1C.CCc1cncs1.CCc1nc(C)c(CC)n1C.CCc1nc[nH]c1C.CCc1ncccn1.CCc1nccn1C.CCc1nnc(C)n1C.C[C@@H](c1ccccc1)c1ccncc1.Cc1ccccc1.[C-]#[N+]c1ncc(CC)n1C
InChIInChI=1S/C13H13N.2C9H14N2.C9H16N2.C9H13N.C8H11F3N2.C8H12N2O.C8H14N2.C8H11NO.C8H11N.C7H10N6.2C7H9N3.3C7H12N2.C7H10NO.2C7H9N.C7H8.C6H11N3.C6H9N3.4C6H10N2.2C6H8N2.C6H10N2.C5H7NS/c1-11(12-5-3-2-4-6-12)13-7-9-14-10-8-13;1-3-8-9(7-4-5-7)10-6-11(8)2;1-3-8-6-10-9(11(8)2)7-4-5-7;1-5-8-7(3)10-9(6-2)11(8)4;1-9(2,3)8-4-6-10-7-5-8;1-3-7-6(4-8(9,10)11)12-5-13(7)2;1-3-7-5-6-9-8(10-7)11-4-2;1-5-8-6(2)9-10(4)7(8)3;1-3-7-4-5-9-8(6-7)10-2;1-2-7-3-5-8(9)6-4-7;1-3-5-6(8-4-13(5)2)7-9-11-12-10-7;1-4-6-5-9-7(8-2)10(6)3;1-3-7-6(4-8)9-5-10(7)2;1-4-7-6(2)8-5-9(7)3;1-4-7-5-8-6(2)9(7)3;1-3-5-9-6-4-8-7(9)2;1-2-7-3-5-8(9)6-4-7;1-2-7-3-5-8-6-4-7;1-2-7-4-3-5-8-6-7;1-7-5-3-2-4-6-7;1-4-6-8-7-5(2)9(6)3;1-2-5-3-4-8-6(7)9-5;1-3-6-4-8(2)5-7-6;1-3-6-4-7-5-8(6)2;1-3-6-7-4-5-8(6)2;1-3-6-5(2)7-4-8-6;1-2-6-3-4-7-5-8-6;1-2-6-7-4-3-5-8-6;1-2-4-8-5-3-7-6-8;1-2-5-3-6-4-7-5/h2-11H,1H3;2*6-7H,3-5H2,1-2H3;5-6H2,1-4H3;4-7H,1-3H3;5H,3-4H2,1-2H3;5-6H,3-4H2,1-2H3;5H2,1-4H3;4-6H,3H2,1-2H3;3-6H,2,9H2,1H3;4H,3H2,1-2H3,(H,9,10,11,12);5H,4H2,1,3H3;5H,3H2,1-2H3;2*5H,4H2,1-3H3;4,6H,3,5H2,1-2H3;3-6,9H,2H2,1H3;2*3-6H,2H2,1H3;2-6H,1H3;4H2,1-3H3;3-4H,2H2,1H3,(H2,7,8,9);3*4-5H,3H2,1-2H3;4H,3H2,1-2H3,(H,7,8);2*3-5H,2H2,1H3;3,5-6H,2,4H2,1H3;3-4H,2H2,1H3/q;;;;;;;;;;;;;;;;+1;;;;;;;;;;;;;/t11-;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/m0............................./s1
InChIKeyNXBRNPFEPHTQMQ-INEUOFKSSA-N
MW3892.44 g/mol
LogP43.20
Rot. Bonds39

About 4-tert-butylpyridine;2-cyclopropyl-5-ethyl-1-methylimidazole;4-cyclopropyl-5-ethyl-1-methylimidazole;2,5-diethyl-1,4-dimethylimidazole;2-ethoxy-4-ethylpyrimidine;4-ethylaniline;5-ethyl-1,2-dimethylimidazole;5-ethyl-1,4-dimethylimidazole;3-ethyl-4,5-dimethyl-1,2,4-triazole;4-ethyl-1-hydroxypyridin-1-ium;5-ethyl-2-isocyano-1-methylimidazole;4-ethyl-2-methoxypyridine;2-ethyl-1-methylimidazole;4-ethyl-1-methylimidazole;4-ethyl-5-methyl-1H-imidazole;5-ethyl-1-methylimidazole;5-ethyl-1-methylimidazole-4-carbonitrile;5-(5-ethyl-1-methylimidazol-4-yl)-2H-tetrazole;5-ethyl-1-methyl-4-(2,2,2-trifluoroethyl)imidazole;3-ethylpyridine;4-ethylpyridine;4-ethylpyrimidin-2-amine;2-ethylpyrimidine;4-ethylpyrimidine;5-ethyl-1,3-thiazole;4-ethyl-1,3,5-trimethylpyrazole;2-methyl-1-propylimidazole;4-[(1S)-1-phenylethyl]pyridine;1-propylimidazole;toluene

4-tert-butylpyridine;2-cyclopropyl-5-ethyl-1-methylimidazole;4-cyclopropyl-5-ethyl-1-methylimidazole;2,5-diethyl-1,4-dimethylimidazole;2-ethoxy-4-ethylpyrimidine;4-ethylaniline;5-ethyl-1,2-dimethylimidazole;5-ethyl-1,4-dimethylimidazole;3-ethyl-4,5-dimethyl-1,2,4-triazole;4-ethyl-1-hydroxypyridin-1-ium;5-ethyl-2-isocyano-1-methylimidazole;4-ethyl-2-methoxypyridine;2-ethyl-1-methylimidazole;4-ethyl-1-methylimidazole;4-ethyl-5-methyl-1H-imidazole;5-ethyl-1-methylimidazole;5-ethyl-1-methylimidazole-4-carbonitrile;5-(5-ethyl-1-methylimidazol-4-yl)-2H-tetrazole;5-ethyl-1-methyl-4-(2,2,2-trifluoroethyl)imidazole;3-ethylpyridine;4-ethylpyridine;4-ethylpyrimidin-2-amine;2-ethylpyrimidine;4-ethylpyrimidine;5-ethyl-1,3-thiazole;4-ethyl-1,3,5-trimethylpyrazole;2-methyl-1-propylimidazole;4-[(1S)-1-phenylethyl]pyridine;1-propylimidazole;toluene (PubChem CID 159910092) has the molecular formula C218H322F3N58O3S+ and a molecular weight of 3892.44 g/mol. Its IUPAC name is 4-tert-butylpyridine;2-cyclopropyl-5-ethyl-1-methylimidazole;4-cyclopropyl-5-ethyl-1-methylimidazole;2,5-diethyl-1,4-dimethylimidazole;2-ethoxy-4-ethylpyrimidine;4-ethylaniline;5-ethyl-1,2-dimethylimidazole;5-ethyl-1,4-dimethylimidazole;3-ethyl-4,5-dimethyl-1,2,4-triazole;4-ethyl-1-hydroxypyridin-1-ium;5-ethyl-2-isocyano-1-methylimidazole;4-ethyl-2-methoxypyridine;2-ethyl-1-methylimidazole;4-ethyl-1-methylimidazole;4-ethyl-5-methyl-1H-imidazole;5-ethyl-1-methylimidazole;5-ethyl-1-methylimidazole-4-carbonitrile;5-(5-ethyl-1-methylimidazol-4-yl)-2H-tetrazole;5-ethyl-1-methyl-4-(2,2,2-trifluoroethyl)imidazole;3-ethylpyridine;4-ethylpyridine;4-ethylpyrimidin-2-amine;2-ethylpyrimidine;4-ethylpyrimidine;5-ethyl-1,3-thiazole;4-ethyl-1,3,5-trimethylpyrazole;2-methyl-1-propylimidazole;4-[(1S)-1-phenylethyl]pyridine;1-propylimidazole;toluene.

Molecular Properties

Compound Name4-tert-butylpyridine;2-cyclopropyl-5-ethyl-1-methylimidazole;4-cyclopropyl-5-ethyl-1-methylimidazole;2,5-diethyl-1,4-dimethylimidazole;2-ethoxy-4-ethylpyrimidine;4-ethylaniline;5-ethyl-1,2-dimethylimidazole;5-ethyl-1,4-dimethylimidazole;3-ethyl-4,5-dimethyl-1,2,4-triazole;4-ethyl-1-hydroxypyridin-1-ium;5-ethyl-2-isocyano-1-methylimidazole;4-ethyl-2-methoxypyridine;2-ethyl-1-methylimidazole;4-ethyl-1-methylimidazole;4-ethyl-5-methyl-1H-imidazole;5-ethyl-1-methylimidazole;5-ethyl-1-methylimidazole-4-carbonitrile;5-(5-ethyl-1-methylimidazol-4-yl)-2H-tetrazole;5-ethyl-1-methyl-4-(2,2,2-trifluoroethyl)imidazole;3-ethylpyridine;4-ethylpyridine;4-ethylpyrimidin-2-amine;2-ethylpyrimidine;4-ethylpyrimidine;5-ethyl-1,3-thiazole;4-ethyl-1,3,5-trimethylpyrazole;2-methyl-1-propylimidazole;4-[(1S)-1-phenylethyl]pyridine;1-propylimidazole;toluene
PubChem CID159910092
Molecular FormulaC218H322F3N58O3S+
Molecular Weight3892.44 g/mol
Exact Mass3889.65
IUPAC Name4-tert-butylpyridine;2-cyclopropyl-5-ethyl-1-methylimidazole;4-cyclopropyl-5-ethyl-1-methylimidazole;2,5-diethyl-1,4-dimethylimidazole;2-ethoxy-4-ethylpyrimidine;4-ethylaniline;5-ethyl-1,2-dimethylimidazole;5-ethyl-1,4-dimethylimidazole;3-ethyl-4,5-dimethyl-1,2,4-triazole;4-ethyl-1-hydroxypyridin-1-ium;5-ethyl-2-isocyano-1-methylimidazole;4-ethyl-2-methoxypyridine;2-ethyl-1-methylimidazole;4-ethyl-1-methylimidazole;4-ethyl-5-methyl-1H-imidazole;5-ethyl-1-methylimidazole;5-ethyl-1-methylimidazole-4-carbonitrile;5-(5-ethyl-1-methylimidazol-4-yl)-2H-tetrazole;5-ethyl-1-methyl-4-(2,2,2-trifluoroethyl)imidazole;3-ethylpyridine;4-ethylpyridine;4-ethylpyrimidin-2-amine;2-ethylpyrimidine;4-ethylpyrimidine;5-ethyl-1,3-thiazole;4-ethyl-1,3,5-trimethylpyrazole;2-methyl-1-propylimidazole;4-[(1S)-1-phenylethyl]pyridine;1-propylimidazole;toluene
SMILESCC(C)(C)c1ccncc1.CCCn1ccnc1.CCCn1ccnc1C.CCOc1nccc(CC)n1.CCc1c(-c2nn[nH]n2)ncn1C.CCc1c(C#N)ncn1C.CCc1c(C)ncn1C.CCc1c(C)nn(C)c1C.CCc1c(C2CC2)ncn1C.CCc1c(CC(F)(F)F)ncn1C.CCc1cc[n+](O)cc1.CCc1ccc(N)cc1.CCc1cccnc1.CCc1ccnc(N)n1.CCc1ccnc(OC)c1.CCc1ccncc1.CCc1ccncn1.CCc1cn(C)cn1.CCc1cnc(C)n1C.CCc1cnc(C2CC2)n1C.CCc1cncn1C.CCc1cncs1.CCc1nc(C)c(CC)n1C.CCc1nc[nH]c1C.CCc1ncccn1.CCc1nccn1C.CCc1nnc(C)n1C.C[C@@H](c1ccccc1)c1ccncc1.Cc1ccccc1.[C-]#[N+]c1ncc(CC)n1C
InChIInChI=1S/C13H13N.2C9H14N2.C9H16N2.C9H13N.C8H11F3N2.C8H12N2O.C8H14N2.C8H11NO.C8H11N.C7H10N6.2C7H9N3.3C7H12N2.C7H10NO.2C7H9N.C7H8.C6H11N3.C6H9N3.4C6H10N2.2C6H8N2.C6H10N2.C5H7NS/c1-11(12-5-3-2-4-6-12)13-7-9-14-10-8-13;1-3-8-9(7-4-5-7)10-6-11(8)2;1-3-8-6-10-9(11(8)2)7-4-5-7;1-5-8-7(3)10-9(6-2)11(8)4;1-9(2,3)8-4-6-10-7-5-8;1-3-7-6(4-8(9,10)11)12-5-13(7)2;1-3-7-5-6-9-8(10-7)11-4-2;1-5-8-6(2)9-10(4)7(8)3;1-3-7-4-5-9-8(6-7)10-2;1-2-7-3-5-8(9)6-4-7;1-3-5-6(8-4-13(5)2)7-9-11-12-10-7;1-4-6-5-9-7(8-2)10(6)3;1-3-7-6(4-8)9-5-10(7)2;1-4-7-6(2)8-5-9(7)3;1-4-7-5-8-6(2)9(7)3;1-3-5-9-6-4-8-7(9)2;1-2-7-3-5-8(9)6-4-7;1-2-7-3-5-8-6-4-7;1-2-7-4-3-5-8-6-7;1-7-5-3-2-4-6-7;1-4-6-8-7-5(2)9(6)3;1-2-5-3-4-8-6(7)9-5;1-3-6-4-8(2)5-7-6;1-3-6-4-7-5-8(6)2;1-3-6-7-4-5-8(6)2;1-3-6-5(2)7-4-8-6;1-2-6-3-4-7-5-8-6;1-2-6-7-4-3-5-8-6;1-2-4-8-5-3-7-6-8;1-2-5-3-6-4-7-5/h2-11H,1H3;2*6-7H,3-5H2,1-2H3;5-6H2,1-4H3;4-7H,1-3H3;5H,3-4H2,1-2H3;5-6H,3-4H2,1-2H3;5H2,1-4H3;4-6H,3H2,1-2H3;3-6H,2,9H2,1H3;4H,3H2,1-2H3,(H,9,10,11,12);5H,4H2,1,3H3;5H,3H2,1-2H3;2*5H,4H2,1-3H3;4,6H,3,5H2,1-2H3;3-6,9H,2H2,1H3;2*3-6H,2H2,1H3;2-6H,1H3;4H2,1-3H3;3-4H,2H2,1H3,(H2,7,8,9);3*4-5H,3H2,1-2H3;4H,3H2,1-2H3,(H,7,8);2*3-5H,2H2,1H3;3,5-6H,2,4H2,1H3;3-4H,2H2,1H3/q;;;;;;;;;;;;;;;;+1;;;;;;;;;;;;;/t11-;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/m0............................./s1
InChIKeyNXBRNPFEPHTQMQ-INEUOFKSSA-N
XLogP43.20
TPSA684.37 Ų
H-Bond Donors5
H-Bond Acceptors58
Rotatable Bonds39
Heavy Atoms283
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003892.44
LogP ≤ 543.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1058

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-tert-butylpyridine;2-cyclopropyl-5-ethyl-1-methylimidazole;4-cyclopropyl-5-ethyl-1-methylimidazole;2,5-diethyl-1,4-dimethylimidazole;2-ethoxy-4-ethylpyrimidine;4-ethylaniline;5-ethyl-1,2-dimethylimidazole;5-ethyl-1,4-dimethylimidazole;3-ethyl-4,5-dimethyl-1,2,4-triazole;4-ethyl-1-hydroxypyridin-1-ium;5-ethyl-2-isocyano-1-methylimidazole;4-ethyl-2-methoxypyridine;2-ethyl-1-methylimidazole;4-ethyl-1-methylimidazole;4-ethyl-5-methyl-1H-imidazole;5-ethyl-1-methylimidazole;5-ethyl-1-methylimidazole-4-carbonitrile;5-(5-ethyl-1-methylimidazol-4-yl)-2H-tetrazole;5-ethyl-1-methyl-4-(2,2,2-trifluoroethyl)imidazole;3-ethylpyridine;4-ethylpyridine;4-ethylpyrimidin-2-amine;2-ethylpyrimidine;4-ethylpyrimidine;5-ethyl-1,3-thiazole;4-ethyl-1,3,5-trimethylpyrazole;2-methyl-1-propylimidazole;4-[(1S)-1-phenylethyl]pyridine;1-propylimidazole;toluene with MolForge

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Launch Full Analysis

Related Compounds

1H-benzimidazole;5-(1,1-difluoroethyl)-1H-pyrazole;N,N-dimethylpyrimidin-2-amine;2-ethyl-6-methoxypyridine;N-ethynyl-2-pyridin-4-ylethanamine;imidazo[1,2-a]pyridine;2H-indene;bis(1H-indole);2-piperidin-1-ylpyridine;3-piperidin-1-ylpyridine;pyrazine;bis(pyridine);pyrimidine;2-pyrrolidin-1-yl-1,3-thiazole;1H-pyrrolo[3,2-b]pyridine;[1,2,4]triazolo[1,5-a]pyridine;2-(trifluoromethyl)pyridine;3-(trifluoromethyl)pyridine
CID 159652200
6-(1,2-dimethylimidazol-4-yl)-1-propan-2-yl-3,4-dihydro-2H-quinoline;6-(6-methoxy-3-pyridinyl)-1-propan-2-yl-3,4-dihydro-2H-quinoline;6-(5-methyl-1H-imidazol-2-yl)-1-propan-2-yl-3,4-dihydro-2H-quinoline;[(4S)-6-(1-methylpyrazol-4-yl)-1-propan-2-yl-3,4-dihydro-2H-quinolin-4-yl]methanol;[(4R)-6-(1-methylpyrazol-4-yl)-1-propan-2-yl-3,4-dihydro-2H-quinolin-4-yl]methanol;[6-(1-methylpyrazol-4-yl)-1-propan-2-yl-3,4-dihydro-2H-quinolin-4-yl]methanol;6-(1-methyl-1,2,4-triazol-3-yl)-1-propan-2-yl-3,4-dihydro-2H-quinoline;2-(1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)-1,3-thiazole;5-(1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)-1,3-thiazole
CID 162260273

Frequently Asked Questions

What is the IUPAC name of 4-tert-butylpyridine;2-cyclopropyl-5-ethyl-1-methylimidazole;4-cyclopropyl-5-ethyl-1-methylimidazole;2,5-diethyl-1,4-dimethylimidazole;2-ethoxy-4-ethylpyrimidine;4-ethylaniline;5-ethyl-1,2-dimethylimidazole;5-ethyl-1,4-dimethylimidazole;3-ethyl-4,5-dimethyl-1,2,4-triazole;4-ethyl-1-hydroxypyridin-1-ium;5-ethyl-2-isocyano-1-methylimidazole;4-ethyl-2-methoxypyridine;2-ethyl-1-methylimidazole;4-ethyl-1-methylimidazole;4-ethyl-5-methyl-1H-imidazole;5-ethyl-1-methylimidazole;5-ethyl-1-methylimidazole-4-carbonitrile;5-(5-ethyl-1-methylimidazol-4-yl)-2H-tetrazole;5-ethyl-1-methyl-4-(2,2,2-trifluoroethyl)imidazole;3-ethylpyridine;4-ethylpyridine;4-ethylpyrimidin-2-amine;2-ethylpyrimidine;4-ethylpyrimidine;5-ethyl-1,3-thiazole;4-ethyl-1,3,5-trimethylpyrazole;2-methyl-1-propylimidazole;4-[(1S)-1-phenylethyl]pyridine;1-propylimidazole;toluene?
The IUPAC name of 4-tert-butylpyridine;2-cyclopropyl-5-ethyl-1-methylimidazole;4-cyclopropyl-5-ethyl-1-methylimidazole;2,5-diethyl-1,4-dimethylimidazole;2-ethoxy-4-ethylpyrimidine;4-ethylaniline;5-ethyl-1,2-dimethylimidazole;5-ethyl-1,4-dimethylimidazole;3-ethyl-4,5-dimethyl-1,2,4-triazole;4-ethyl-1-hydroxypyridin-1-ium;5-ethyl-2-isocyano-1-methylimidazole;4-ethyl-2-methoxypyridine;2-ethyl-1-methylimidazole;4-ethyl-1-methylimidazole;4-ethyl-5-methyl-1H-imidazole;5-ethyl-1-methylimidazole;5-ethyl-1-methylimidazole-4-carbonitrile;5-(5-ethyl-1-methylimidazol-4-yl)-2H-tetrazole;5-ethyl-1-methyl-4-(2,2,2-trifluoroethyl)imidazole;3-ethylpyridine;4-ethylpyridine;4-ethylpyrimidin-2-amine;2-ethylpyrimidine;4-ethylpyrimidine;5-ethyl-1,3-thiazole;4-ethyl-1,3,5-trimethylpyrazole;2-methyl-1-propylimidazole;4-[(1S)-1-phenylethyl]pyridine;1-propylimidazole;toluene (CID 159910092) is 4-tert-butylpyridine;2-cyclopropyl-5-ethyl-1-methylimidazole;4-cyclopropyl-5-ethyl-1-methylimidazole;2,5-diethyl-1,4-dimethylimidazole;2-ethoxy-4-ethylpyrimidine;4-ethylaniline;5-ethyl-1,2-dimethylimidazole;5-ethyl-1,4-dimethylimidazole;3-ethyl-4,5-dimethyl-1,2,4-triazole;4-ethyl-1-hydroxypyridin-1-ium;5-ethyl-2-isocyano-1-methylimidazole;4-ethyl-2-methoxypyridine;2-ethyl-1-methylimidazole;4-ethyl-1-methylimidazole;4-ethyl-5-methyl-1H-imidazole;5-ethyl-1-methylimidazole;5-ethyl-1-methylimidazole-4-carbonitrile;5-(5-ethyl-1-methylimidazol-4-yl)-2H-tetrazole;5-ethyl-1-methyl-4-(2,2,2-trifluoroethyl)imidazole;3-ethylpyridine;4-ethylpyridine;4-ethylpyrimidin-2-amine;2-ethylpyrimidine;4-ethylpyrimidine;5-ethyl-1,3-thiazole;4-ethyl-1,3,5-trimethylpyrazole;2-methyl-1-propylimidazole;4-[(1S)-1-phenylethyl]pyridine;1-propylimidazole;toluene.
What is the SMILES notation for 4-tert-butylpyridine;2-cyclopropyl-5-ethyl-1-methylimidazole;4-cyclopropyl-5-ethyl-1-methylimidazole;2,5-diethyl-1,4-dimethylimidazole;2-ethoxy-4-ethylpyrimidine;4-ethylaniline;5-ethyl-1,2-dimethylimidazole;5-ethyl-1,4-dimethylimidazole;3-ethyl-4,5-dimethyl-1,2,4-triazole;4-ethyl-1-hydroxypyridin-1-ium;5-ethyl-2-isocyano-1-methylimidazole;4-ethyl-2-methoxypyridine;2-ethyl-1-methylimidazole;4-ethyl-1-methylimidazole;4-ethyl-5-methyl-1H-imidazole;5-ethyl-1-methylimidazole;5-ethyl-1-methylimidazole-4-carbonitrile;5-(5-ethyl-1-methylimidazol-4-yl)-2H-tetrazole;5-ethyl-1-methyl-4-(2,2,2-trifluoroethyl)imidazole;3-ethylpyridine;4-ethylpyridine;4-ethylpyrimidin-2-amine;2-ethylpyrimidine;4-ethylpyrimidine;5-ethyl-1,3-thiazole;4-ethyl-1,3,5-trimethylpyrazole;2-methyl-1-propylimidazole;4-[(1S)-1-phenylethyl]pyridine;1-propylimidazole;toluene?
The canonical SMILES for 4-tert-butylpyridine;2-cyclopropyl-5-ethyl-1-methylimidazole;4-cyclopropyl-5-ethyl-1-methylimidazole;2,5-diethyl-1,4-dimethylimidazole;2-ethoxy-4-ethylpyrimidine;4-ethylaniline;5-ethyl-1,2-dimethylimidazole;5-ethyl-1,4-dimethylimidazole;3-ethyl-4,5-dimethyl-1,2,4-triazole;4-ethyl-1-hydroxypyridin-1-ium;5-ethyl-2-isocyano-1-methylimidazole;4-ethyl-2-methoxypyridine;2-ethyl-1-methylimidazole;4-ethyl-1-methylimidazole;4-ethyl-5-methyl-1H-imidazole;5-ethyl-1-methylimidazole;5-ethyl-1-methylimidazole-4-carbonitrile;5-(5-ethyl-1-methylimidazol-4-yl)-2H-tetrazole;5-ethyl-1-methyl-4-(2,2,2-trifluoroethyl)imidazole;3-ethylpyridine;4-ethylpyridine;4-ethylpyrimidin-2-amine;2-ethylpyrimidine;4-ethylpyrimidine;5-ethyl-1,3-thiazole;4-ethyl-1,3,5-trimethylpyrazole;2-methyl-1-propylimidazole;4-[(1S)-1-phenylethyl]pyridine;1-propylimidazole;toluene is CC(C)(C)c1ccncc1.CCCn1ccnc1.CCCn1ccnc1C.CCOc1nccc(CC)n1.CCc1c(-c2nn[nH]n2)ncn1C.CCc1c(C#N)ncn1C.CCc1c(C)ncn1C.CCc1c(C)nn(C)c1C.CCc1c(C2CC2)ncn1C.CCc1c(CC(F)(F)F)ncn1C.CCc1cc[n+](O)cc1.CCc1ccc(N)cc1.CCc1cccnc1.CCc1ccnc(N)n1.CCc1ccnc(OC)c1.CCc1ccncc1.CCc1ccncn1.CCc1cn(C)cn1.CCc1cnc(C)n1C.CCc1cnc(C2CC2)n1C.CCc1cncn1C.CCc1cncs1.CCc1nc(C)c(CC)n1C.CCc1nc[nH]c1C.CCc1ncccn1.CCc1nccn1C.CCc1nnc(C)n1C.C[C@@H](c1ccccc1)c1ccncc1.Cc1ccccc1.[C-]#[N+]c1ncc(CC)n1C.
What is the InChIKey of 4-tert-butylpyridine;2-cyclopropyl-5-ethyl-1-methylimidazole;4-cyclopropyl-5-ethyl-1-methylimidazole;2,5-diethyl-1,4-dimethylimidazole;2-ethoxy-4-ethylpyrimidine;4-ethylaniline;5-ethyl-1,2-dimethylimidazole;5-ethyl-1,4-dimethylimidazole;3-ethyl-4,5-dimethyl-1,2,4-triazole;4-ethyl-1-hydroxypyridin-1-ium;5-ethyl-2-isocyano-1-methylimidazole;4-ethyl-2-methoxypyridine;2-ethyl-1-methylimidazole;4-ethyl-1-methylimidazole;4-ethyl-5-methyl-1H-imidazole;5-ethyl-1-methylimidazole;5-ethyl-1-methylimidazole-4-carbonitrile;5-(5-ethyl-1-methylimidazol-4-yl)-2H-tetrazole;5-ethyl-1-methyl-4-(2,2,2-trifluoroethyl)imidazole;3-ethylpyridine;4-ethylpyridine;4-ethylpyrimidin-2-amine;2-ethylpyrimidine;4-ethylpyrimidine;5-ethyl-1,3-thiazole;4-ethyl-1,3,5-trimethylpyrazole;2-methyl-1-propylimidazole;4-[(1S)-1-phenylethyl]pyridine;1-propylimidazole;toluene?
The InChIKey is NXBRNPFEPHTQMQ-INEUOFKSSA-N. The full InChI is InChI=1S/C13H13N.2C9H14N2.C9H16N2.C9H13N.C8H11F3N2.C8H12N2O.C8H14N2.C8H11NO.C8H11N.C7H10N6.2C7H9N3.3C7H12N2.C7H10NO.2C7H9N.C7H8.C6H11N3.C6H9N3.4C6H10N2.2C6H8N2.C6H10N2.C5H7NS/c1-11(12-5-3-2-4-6-12)13-7-9-14-10-8-13;1-3-8-9(7-4-5-7)10-6-11(8)2;1-3-8-6-10-9(11(8)2)7-4-5-7;1-5-8-7(3)10-9(6-2)11(8)4;1-9(2,3)8-4-6-10-7-5-8;1-3-7-6(4-8(9,10)11)12-5-13(7)2;1-3-7-5-6-9-8(10-7)11-4-2;1-5-8-6(2)9-10(4)7(8)3;1-3-7-4-5-9-8(6-7)10-2;1-2-7-3-5-8(9)6-4-7;1-3-5-6(8-4-13(5)2)7-9-11-12-10-7;1-4-6-5-9-7(8-2)10(6)3;1-3-7-6(4-8)9-5-10(7)2;1-4-7-6(2)8-5-9(7)3;1-4-7-5-8-6(2)9(7)3;1-3-5-9-6-4-8-7(9)2;1-2-7-3-5-8(9)6-4-7;1-2-7-3-5-8-6-4-7;1-2-7-4-3-5-8-6-7;1-7-5-3-2-4-6-7;1-4-6-8-7-5(2)9(6)3;1-2-5-3-4-8-6(7)9-5;1-3-6-4-8(2)5-7-6;1-3-6-4-7-5-8(6)2;1-3-6-7-4-5-8(6)2;1-3-6-5(2)7-4-8-6;1-2-6-3-4-7-5-8-6;1-2-6-7-4-3-5-8-6;1-2-4-8-5-3-7-6-8;1-2-5-3-6-4-7-5/h2-11H,1H3;2*6-7H,3-5H2,1-2H3;5-6H2,1-4H3;4-7H,1-3H3;5H,3-4H2,1-2H3;5-6H,3-4H2,1-2H3;5H2,1-4H3;4-6H,3H2,1-2H3;3-6H,2,9H2,1H3;4H,3H2,1-2H3,(H,9,10,11,12);5H,4H2,1,3H3;5H,3H2,1-2H3;2*5H,4H2,1-3H3;4,6H,3,5H2,1-2H3;3-6,9H,2H2,1H3;2*3-6H,2H2,1H3;2-6H,1H3;4H2,1-3H3;3-4H,2H2,1H3,(H2,7,8,9);3*4-5H,3H2,1-2H3;4H,3H2,1-2H3,(H,7,8);2*3-5H,2H2,1H3;3,5-6H,2,4H2,1H3;3-4H,2H2,1H3/q;;;;;;;;;;;;;;;;+1;;;;;;;;;;;;;/t11-;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/m0............................./s1.
What are the key properties of 4-tert-butylpyridine;2-cyclopropyl-5-ethyl-1-methylimidazole;4-cyclopropyl-5-ethyl-1-methylimidazole;2,5-diethyl-1,4-dimethylimidazole;2-ethoxy-4-ethylpyrimidine;4-ethylaniline;5-ethyl-1,2-dimethylimidazole;5-ethyl-1,4-dimethylimidazole;3-ethyl-4,5-dimethyl-1,2,4-triazole;4-ethyl-1-hydroxypyridin-1-ium;5-ethyl-2-isocyano-1-methylimidazole;4-ethyl-2-methoxypyridine;2-ethyl-1-methylimidazole;4-ethyl-1-methylimidazole;4-ethyl-5-methyl-1H-imidazole;5-ethyl-1-methylimidazole;5-ethyl-1-methylimidazole-4-carbonitrile;5-(5-ethyl-1-methylimidazol-4-yl)-2H-tetrazole;5-ethyl-1-methyl-4-(2,2,2-trifluoroethyl)imidazole;3-ethylpyridine;4-ethylpyridine;4-ethylpyrimidin-2-amine;2-ethylpyrimidine;4-ethylpyrimidine;5-ethyl-1,3-thiazole;4-ethyl-1,3,5-trimethylpyrazole;2-methyl-1-propylimidazole;4-[(1S)-1-phenylethyl]pyridine;1-propylimidazole;toluene?
4-tert-butylpyridine;2-cyclopropyl-5-ethyl-1-methylimidazole;4-cyclopropyl-5-ethyl-1-methylimidazole;2,5-diethyl-1,4-dimethylimidazole;2-ethoxy-4-ethylpyrimidine;4-ethylaniline;5-ethyl-1,2-dimethylimidazole;5-ethyl-1,4-dimethylimidazole;3-ethyl-4,5-dimethyl-1,2,4-triazole;4-ethyl-1-hydroxypyridin-1-ium;5-ethyl-2-isocyano-1-methylimidazole;4-ethyl-2-methoxypyridine;2-ethyl-1-methylimidazole;4-ethyl-1-methylimidazole;4-ethyl-5-methyl-1H-imidazole;5-ethyl-1-methylimidazole;5-ethyl-1-methylimidazole-4-carbonitrile;5-(5-ethyl-1-methylimidazol-4-yl)-2H-tetrazole;5-ethyl-1-methyl-4-(2,2,2-trifluoroethyl)imidazole;3-ethylpyridine;4-ethylpyridine;4-ethylpyrimidin-2-amine;2-ethylpyrimidine;4-ethylpyrimidine;5-ethyl-1,3-thiazole;4-ethyl-1,3,5-trimethylpyrazole;2-methyl-1-propylimidazole;4-[(1S)-1-phenylethyl]pyridine;1-propylimidazole;toluene has a molecular weight of 3892.44 g/mol, XLogP of 43.20, 39 rotatable bonds, 5 hydrogen bond donors, and 58 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butylpyridine;2-cyclopropyl-5-ethyl-1-methylimidazole;4-cyclopropyl-5-ethyl-1-methylimidazole;2,5-diethyl-1,4-dimethylimidazole;2-ethoxy-4-ethylpyrimidine;4-ethylaniline;5-ethyl-1,2-dimethylimidazole;5-ethyl-1,4-dimethylimidazole;3-ethyl-4,5-dimethyl-1,2,4-triazole;4-ethyl-1-hydroxypyridin-1-ium;5-ethyl-2-isocyano-1-methylimidazole;4-ethyl-2-methoxypyridine;2-ethyl-1-methylimidazole;4-ethyl-1-methylimidazole;4-ethyl-5-methyl-1H-imidazole;5-ethyl-1-methylimidazole;5-ethyl-1-methylimidazole-4-carbonitrile;5-(5-ethyl-1-methylimidazol-4-yl)-2H-tetrazole;5-ethyl-1-methyl-4-(2,2,2-trifluoroethyl)imidazole;3-ethylpyridine;4-ethylpyridine;4-ethylpyrimidin-2-amine;2-ethylpyrimidine;4-ethylpyrimidine;5-ethyl-1,3-thiazole;4-ethyl-1,3,5-trimethylpyrazole;2-methyl-1-propylimidazole;4-[(1S)-1-phenylethyl]pyridine;1-propylimidazole;toluene is sourced from PubChem (CID 159910092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).