3-tert-butyl-2-propan-2-yl-1H-benzimidazol-3-ium;tert-butyl 1-propan-2-yltriazole-4-carboxylate;cumene;ethyl 6-oxo-5-propan-2-yl-1H-pyridine-3-carboxylate;methane;1-methyl-4-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzimidazol-2-one;1-methyl-3-propan-2-ylindazole;1-methyl-3-propan-2-ylindole;1-methyl-3-propan-2-ylquinolin-2-one;1-phenyl-3-propan-2-ylbenzene;5-phenyl-3-propan-2-yl-1,3-oxazolidin-2-one;4-phenyl-1-propan-2-ylpiperazine-2,6-dione;4-phenyl-1-propan-2-ylpiperazin-2-one;2-propan-2-yl-1H-benzimidazole;2-propan-2-ylisoindole-1,3-dione

C188H277N20O14+ — CID 158937138

IUPAC3-tert-butyl-2-propan-2-yl-1H-benzimidazol-3-ium;tert-butyl 1-propan-2-yltriazole-4-carboxylate;cumene;ethyl 6-oxo-5-propan-2-yl-1H-pyridine-3-carboxylate;methane;1-methyl-4-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzimidazol-2-one;1-methyl-3-propan-2-ylindazole;1-methyl-3-propan-2-ylindole;1-methyl-3-propan-2-ylquinolin-2-one;1-phenyl-3-propan-2-ylbenzene;5-phenyl-3-propan-2-yl-1,3-oxazolidin-2-one;4-phenyl-1-propan-2-ylpiperazine-2,6-dione;4-phenyl-1-propan-2-ylpiperazin-2-one;2-propan-2-yl-1H-benzimidazole;2-propan-2-ylisoindole-1,3-dione
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.CC(C)N1C(=O)CN(c2ccccc2)CC1=O.CC(C)N1C(=O)c2ccccc2C1=O.CC(C)N1CC(c2ccccc2)OC1=O.CC(C)N1CCN(c2ccccc2)CC1=O.CC(C)c1[nH]c2ccccc2[n+]1C(C)(C)C.CC(C)c1cc2ccccc2n(C)c1=O.CC(C)c1cccc(-c2ccccc2)c1.CC(C)c1ccccc1.CC(C)c1cn(C)c2ccccc12.CC(C)c1nc2ccccc2[nH]1.CC(C)c1nn(C)c2ccccc12.CC(C)n1c(=O)n(C)c2ccccc21.CC(C)n1cc(C(=O)OC(C)(C)C)nn1.CCOC(=O)c1c[nH]c(=O)c(C(C)C)c1.Cc1ccc(C(C)C)cc1
InChIInChI=1S/C15H16.C14H20N2.C13H16N2O2.C13H18N2O.C13H15NO.C12H15NO2.C12H15N.C11H14N2O.C11H14N2.C11H15NO3.C11H11NO2.C10H17N3O2.C10H12N2.C10H14.C9H12.13CH4/c1-12(2)14-9-6-10-15(11-14)13-7-4-3-5-8-13;1-10(2)13-15-11-8-6-7-9-12(11)16(13)14(3,4)5;1-10(2)15-12(16)8-14(9-13(15)17)11-6-4-3-5-7-11;1-11(2)15-9-8-14(10-13(15)16)12-6-4-3-5-7-12;1-9(2)11-8-10-6-4-5-7-12(10)14(3)13(11)15;1-9(2)13-8-11(15-12(13)14)10-6-4-3-5-7-10;1-9(2)11-8-13(3)12-7-5-4-6-10(11)12;1-8(2)13-10-7-5-4-6-9(10)12(3)11(13)14;1-8(2)11-9-6-4-5-7-10(9)13(3)12-11;1-4-15-11(14)8-5-9(7(2)3)10(13)12-6-8;1-7(2)12-10(13)8-5-3-4-6-9(8)11(12)14;1-7(2)13-6-8(11-12-13)9(14)15-10(3,4)5;1-7(2)10-11-8-5-3-4-6-9(8)12-10;1-8(2)10-6-4-9(3)5-7-10;1-8(2)9-6-4-3-5-7-9;;;;;;;;;;;;;/h3-12H,1-2H3;6-10H,1-5H3;3-7,10H,8-9H2,1-2H3;3-7,11H,8-10H2,1-2H3;4-9H,1-3H3;3-7,9,11H,8H2,1-2H3;4-9H,1-3H3;4-8H,1-3H3;4-8H,1-3H3;5-7H,4H2,1-3H3,(H,12,13);3-7H,1-2H3;6-7H,1-5H3;3-7H,1-2H3,(H,11,12);4-8H,1-3H3;3-8H,1-2H3;13*1H4/p+1
InChIKeyGOFYEJBJNARPHH-UHFFFAOYSA-O
MW3041.41 g/mol
LogP46.06
Rot. Bonds22

About 3-tert-butyl-2-propan-2-yl-1H-benzimidazol-3-ium;tert-butyl 1-propan-2-yltriazole-4-carboxylate;cumene;ethyl 6-oxo-5-propan-2-yl-1H-pyridine-3-carboxylate;methane;1-methyl-4-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzimidazol-2-one;1-methyl-3-propan-2-ylindazole;1-methyl-3-propan-2-ylindole;1-methyl-3-propan-2-ylquinolin-2-one;1-phenyl-3-propan-2-ylbenzene;5-phenyl-3-propan-2-yl-1,3-oxazolidin-2-one;4-phenyl-1-propan-2-ylpiperazine-2,6-dione;4-phenyl-1-propan-2-ylpiperazin-2-one;2-propan-2-yl-1H-benzimidazole;2-propan-2-ylisoindole-1,3-dione

3-tert-butyl-2-propan-2-yl-1H-benzimidazol-3-ium;tert-butyl 1-propan-2-yltriazole-4-carboxylate;cumene;ethyl 6-oxo-5-propan-2-yl-1H-pyridine-3-carboxylate;methane;1-methyl-4-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzimidazol-2-one;1-methyl-3-propan-2-ylindazole;1-methyl-3-propan-2-ylindole;1-methyl-3-propan-2-ylquinolin-2-one;1-phenyl-3-propan-2-ylbenzene;5-phenyl-3-propan-2-yl-1,3-oxazolidin-2-one;4-phenyl-1-propan-2-ylpiperazine-2,6-dione;4-phenyl-1-propan-2-ylpiperazin-2-one;2-propan-2-yl-1H-benzimidazole;2-propan-2-ylisoindole-1,3-dione (PubChem CID 158937138) has the molecular formula C188H277N20O14+ and a molecular weight of 3041.41 g/mol. Its IUPAC name is 3-tert-butyl-2-propan-2-yl-1H-benzimidazol-3-ium;tert-butyl 1-propan-2-yltriazole-4-carboxylate;cumene;ethyl 6-oxo-5-propan-2-yl-1H-pyridine-3-carboxylate;methane;1-methyl-4-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzimidazol-2-one;1-methyl-3-propan-2-ylindazole;1-methyl-3-propan-2-ylindole;1-methyl-3-propan-2-ylquinolin-2-one;1-phenyl-3-propan-2-ylbenzene;5-phenyl-3-propan-2-yl-1,3-oxazolidin-2-one;4-phenyl-1-propan-2-ylpiperazine-2,6-dione;4-phenyl-1-propan-2-ylpiperazin-2-one;2-propan-2-yl-1H-benzimidazole;2-propan-2-ylisoindole-1,3-dione.

Molecular Properties

Compound Name3-tert-butyl-2-propan-2-yl-1H-benzimidazol-3-ium;tert-butyl 1-propan-2-yltriazole-4-carboxylate;cumene;ethyl 6-oxo-5-propan-2-yl-1H-pyridine-3-carboxylate;methane;1-methyl-4-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzimidazol-2-one;1-methyl-3-propan-2-ylindazole;1-methyl-3-propan-2-ylindole;1-methyl-3-propan-2-ylquinolin-2-one;1-phenyl-3-propan-2-ylbenzene;5-phenyl-3-propan-2-yl-1,3-oxazolidin-2-one;4-phenyl-1-propan-2-ylpiperazine-2,6-dione;4-phenyl-1-propan-2-ylpiperazin-2-one;2-propan-2-yl-1H-benzimidazole;2-propan-2-ylisoindole-1,3-dione
PubChem CID158937138
Molecular FormulaC188H277N20O14+
Molecular Weight3041.41 g/mol
Exact Mass3039.16
IUPAC Name3-tert-butyl-2-propan-2-yl-1H-benzimidazol-3-ium;tert-butyl 1-propan-2-yltriazole-4-carboxylate;cumene;ethyl 6-oxo-5-propan-2-yl-1H-pyridine-3-carboxylate;methane;1-methyl-4-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzimidazol-2-one;1-methyl-3-propan-2-ylindazole;1-methyl-3-propan-2-ylindole;1-methyl-3-propan-2-ylquinolin-2-one;1-phenyl-3-propan-2-ylbenzene;5-phenyl-3-propan-2-yl-1,3-oxazolidin-2-one;4-phenyl-1-propan-2-ylpiperazine-2,6-dione;4-phenyl-1-propan-2-ylpiperazin-2-one;2-propan-2-yl-1H-benzimidazole;2-propan-2-ylisoindole-1,3-dione
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.CC(C)N1C(=O)CN(c2ccccc2)CC1=O.CC(C)N1C(=O)c2ccccc2C1=O.CC(C)N1CC(c2ccccc2)OC1=O.CC(C)N1CCN(c2ccccc2)CC1=O.CC(C)c1[nH]c2ccccc2[n+]1C(C)(C)C.CC(C)c1cc2ccccc2n(C)c1=O.CC(C)c1cccc(-c2ccccc2)c1.CC(C)c1ccccc1.CC(C)c1cn(C)c2ccccc12.CC(C)c1nc2ccccc2[nH]1.CC(C)c1nn(C)c2ccccc12.CC(C)n1c(=O)n(C)c2ccccc21.CC(C)n1cc(C(=O)OC(C)(C)C)nn1.CCOC(=O)c1c[nH]c(=O)c(C(C)C)c1.Cc1ccc(C(C)C)cc1
InChIInChI=1S/C15H16.C14H20N2.C13H16N2O2.C13H18N2O.C13H15NO.C12H15NO2.C12H15N.C11H14N2O.C11H14N2.C11H15NO3.C11H11NO2.C10H17N3O2.C10H12N2.C10H14.C9H12.13CH4/c1-12(2)14-9-6-10-15(11-14)13-7-4-3-5-8-13;1-10(2)13-15-11-8-6-7-9-12(11)16(13)14(3,4)5;1-10(2)15-12(16)8-14(9-13(15)17)11-6-4-3-5-7-11;1-11(2)15-9-8-14(10-13(15)16)12-6-4-3-5-7-12;1-9(2)11-8-10-6-4-5-7-12(10)14(3)13(11)15;1-9(2)13-8-11(15-12(13)14)10-6-4-3-5-7-10;1-9(2)11-8-13(3)12-7-5-4-6-10(11)12;1-8(2)13-10-7-5-4-6-9(10)12(3)11(13)14;1-8(2)11-9-6-4-5-7-10(9)13(3)12-11;1-4-15-11(14)8-5-9(7(2)3)10(13)12-6-8;1-7(2)12-10(13)8-5-3-4-6-9(8)11(12)14;1-7(2)13-6-8(11-12-13)9(14)15-10(3,4)5;1-7(2)10-11-8-5-3-4-6-9(8)12-10;1-8(2)10-6-4-9(3)5-7-10;1-8(2)9-6-4-3-5-7-9;;;;;;;;;;;;;/h3-12H,1-2H3;6-10H,1-5H3;3-7,10H,8-9H2,1-2H3;3-7,11H,8-10H2,1-2H3;4-9H,1-3H3;3-7,9,11H,8H2,1-2H3;4-9H,1-3H3;4-8H,1-3H3;4-8H,1-3H3;5-7H,4H2,1-3H3,(H,12,13);3-7H,1-2H3;6-7H,1-5H3;3-7H,1-2H3,(H,11,12);4-8H,1-3H3;3-8H,1-2H3;13*1H4/p+1
InChIKeyGOFYEJBJNARPHH-UHFFFAOYSA-O
XLogP46.06
TPSA367.29 Ų
H-Bond Donors3
H-Bond Acceptors26
Rotatable Bonds22
Heavy Atoms222
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003041.41
LogP ≤ 546.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-tert-butyl-2-propan-2-yl-1H-benzimidazol-3-ium;tert-butyl 1-propan-2-yltriazole-4-carboxylate;cumene;ethyl 6-oxo-5-propan-2-yl-1H-pyridine-3-carboxylate;methane;1-methyl-4-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzimidazol-2-one;1-methyl-3-propan-2-ylindazole;1-methyl-3-propan-2-ylindole;1-methyl-3-propan-2-ylquinolin-2-one;1-phenyl-3-propan-2-ylbenzene;5-phenyl-3-propan-2-yl-1,3-oxazolidin-2-one;4-phenyl-1-propan-2-ylpiperazine-2,6-dione;4-phenyl-1-propan-2-ylpiperazin-2-one;2-propan-2-yl-1H-benzimidazole;2-propan-2-ylisoindole-1,3-dione with MolForge

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Related Compounds

tert-butyl (3aS,7aR)-5-[5-(3,5-difluorophenyl)-3-(4-methoxycarbonyl-1H-benzimidazol-2-yl)-2-(1-methylpyrazol-4-yl)-4-pyridinyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[5,4-c]pyridine-1-carboxylate
CID 142411565
2-amino-1-[[3-[(3R,5R)-5-[4-(1,1-difluoroethyl)phenyl]oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;2-amino-5-methyl-3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-4-one;bis(2,7-dimethyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one);3-[[3-[(3R,5R)-5-(3H-isoindol-5-yl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrazolo[5,1-f][1,2,4]triazin-4-one;5-methyl-3-[[3-[(3R,5R)-5-(1-methylindazol-6-yl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[5,1-f][1,2,4]triazin-4-one;3-methyl-5-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyridazin-4-one
CID 159107678
2-amino-1-[[3-[(3R,5R)-5-[4-(1,1-difluoroethyl)phenyl]oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;2-amino-5-methyl-3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-4-one;bis(2,7-dimethyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one);3-[[3-[(3R,5R)-5-(1H-indol-6-yl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrazolo[5,1-f][1,2,4]triazin-4-one;5-methyl-3-[[3-[(3R,5R)-5-(1-methylindol-6-yl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[5,1-f][1,2,4]triazin-4-one;3-methyl-5-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]imidazo[4,5-d]pyridazin-4-one
CID 159615213
ethyl 3-methyl-5-[7-[4-[4-[4-(2-methylpyrazol-3-yl)-7-(piperidine-1-carbonyl)quinazolin-2-yl]phenyl]piperidine-1-carbonyl]quinoxalin-2-yl]-1H-indole-2-carboxylate
CID 135300350
propan-2-yl 6-[4-[2-[6-(1H-indazol-5-ylamino)-2-[2-[(pyridazine-4-carbonylamino)methyl]-1H-indol-6-yl]pyrimidin-4-yl]-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-4-[[2-[7-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]acetyl]oxymethyl]-1H-indole-2-carboxylate
CID 137387420
propan-2-yl 2-[1-(1-hydroxy-2-methylpropan-2-yl)pyrazol-4-yl]-1-[4-[2-[1-(3-hydroxypropyl)pyrazol-4-yl]-4-methyl-5-propan-2-yloxycarbonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(prop-2-enoylamino)phenyl]-4-methyl-3-[4-methyl-3-(3-oxopent-4-enyl)phenyl]pyrrolo[2,3-b]pyridine-5-carboxylate
CID 156833803
2-(1H-benzimidazol-2-yl)ethyl 2,3,5-triiodobenzoate;1H-benzimidazol-2-ylmethyl 2,3,5-triiodobenzoate;3-(1H-benzimidazol-2-yl)propyl 2,3,5-triiodobenzoate;2-(4,5-dihydroimidazol-1-yl)ethyl 2,3,5-triiodobenzoate;1H-imidazol-2-ylmethyl 2,3,5-triiodobenzoate;2-methylbutan-2-yl 4-[2-(2,3,5-triiodobenzoyl)oxyethyl]piperazine-1-carboxylate;(2-methylpyrazol-3-yl)methyl 2,3,5-triiodobenzoate;(4-methyl-3H-pyrrol-5-yl)methyl 2,3,5-triiodobenzoate;2-pyrrolidin-1-ylethyl 2,3,5-triiodobenzoate
CID 157258757
(3aR)-2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one;[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1H-indole-3-carboxylate;1-methyl-N-[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]indazole-3-carboxamide;9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one;(10-oxo-8-azatricyclo[5.3.1.03,8]undecan-5-yl) 1H-indole-3-carboxylate
CID 157551578
CID 157581599
CID 157581599
tert-butyl 1,5-di(propan-2-yl)triazole-4-carboxylate;cumene;ethyl 6-oxo-1-propan-2-ylpyridine-3-carboxylate;1-methyl-5-phenyl-3-propan-2-ylpyrazole;tetradecakis(2-methylpropane);1-methyl-3-propan-2-ylindazole;1-methyl-3-propan-2-ylindole;1-methyl-3-propan-2-ylquinolin-2-one;bis(1-phenyl-3-propan-2-ylbenzene);bis(4-phenyl-1-propan-2-ylpiperazin-2-one);3-propan-2-ylimidazo[1,2-a]pyridine;3-propan-2-ylimidazo[1,5-a]pyridine;3-propan-2-ylimidazo[1,2-a]pyrimidine;2-propan-2-ylpyridine;3-propan-2-yl-1H-pyridin-2-one
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tert-butyl 1-propan-2-yltriazole-4-carboxylate;cumene;ethyl 6-oxo-5-propan-2-yl-1H-pyridine-3-carboxylate;1-methyl-5-phenyl-3-propan-2-ylpyrazole;1-methyl-3-propan-2-ylindazole;1-methyl-3-propan-2-ylindole;1-methyl-3-propan-2-ylpyrazole;1-methyl-3-propan-2-ylquinolin-2-one;1-phenyl-3-propan-2-ylbenzene;4-phenyl-1-propan-2-ylpiperazin-2-one;3-propan-2-ylimidazo[1,2-a]pyridine;3-propan-2-ylimidazo[1,2-a]pyrimidine;2-propan-2-ylisoindole-1,3-dione;2-propan-2-ylpyridine;3-propan-2-yl-1H-pyridin-2-one
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2-tert-butylbenzotriazole;9-tert-butyl-N,N-dimethylpurin-6-amine;N,N-dimethyl-3-propan-2-ylpurin-6-amine;ethyl 1-propan-2-ylindole-2-carboxylate;2-methyl-1-propan-2-ylbenzimidazole;methyl 1-propan-2-ylindazole-3-carboxylate;1-propan-2-ylimidazo[4,5-b]pyridine;1-propan-2-yl-7H-purin-6-one;9-propan-2-yl-1H-purin-6-one
CID 158115147

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-2-propan-2-yl-1H-benzimidazol-3-ium;tert-butyl 1-propan-2-yltriazole-4-carboxylate;cumene;ethyl 6-oxo-5-propan-2-yl-1H-pyridine-3-carboxylate;methane;1-methyl-4-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzimidazol-2-one;1-methyl-3-propan-2-ylindazole;1-methyl-3-propan-2-ylindole;1-methyl-3-propan-2-ylquinolin-2-one;1-phenyl-3-propan-2-ylbenzene;5-phenyl-3-propan-2-yl-1,3-oxazolidin-2-one;4-phenyl-1-propan-2-ylpiperazine-2,6-dione;4-phenyl-1-propan-2-ylpiperazin-2-one;2-propan-2-yl-1H-benzimidazole;2-propan-2-ylisoindole-1,3-dione?
The IUPAC name of 3-tert-butyl-2-propan-2-yl-1H-benzimidazol-3-ium;tert-butyl 1-propan-2-yltriazole-4-carboxylate;cumene;ethyl 6-oxo-5-propan-2-yl-1H-pyridine-3-carboxylate;methane;1-methyl-4-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzimidazol-2-one;1-methyl-3-propan-2-ylindazole;1-methyl-3-propan-2-ylindole;1-methyl-3-propan-2-ylquinolin-2-one;1-phenyl-3-propan-2-ylbenzene;5-phenyl-3-propan-2-yl-1,3-oxazolidin-2-one;4-phenyl-1-propan-2-ylpiperazine-2,6-dione;4-phenyl-1-propan-2-ylpiperazin-2-one;2-propan-2-yl-1H-benzimidazole;2-propan-2-ylisoindole-1,3-dione (CID 158937138) is 3-tert-butyl-2-propan-2-yl-1H-benzimidazol-3-ium;tert-butyl 1-propan-2-yltriazole-4-carboxylate;cumene;ethyl 6-oxo-5-propan-2-yl-1H-pyridine-3-carboxylate;methane;1-methyl-4-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzimidazol-2-one;1-methyl-3-propan-2-ylindazole;1-methyl-3-propan-2-ylindole;1-methyl-3-propan-2-ylquinolin-2-one;1-phenyl-3-propan-2-ylbenzene;5-phenyl-3-propan-2-yl-1,3-oxazolidin-2-one;4-phenyl-1-propan-2-ylpiperazine-2,6-dione;4-phenyl-1-propan-2-ylpiperazin-2-one;2-propan-2-yl-1H-benzimidazole;2-propan-2-ylisoindole-1,3-dione.
What is the SMILES notation for 3-tert-butyl-2-propan-2-yl-1H-benzimidazol-3-ium;tert-butyl 1-propan-2-yltriazole-4-carboxylate;cumene;ethyl 6-oxo-5-propan-2-yl-1H-pyridine-3-carboxylate;methane;1-methyl-4-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzimidazol-2-one;1-methyl-3-propan-2-ylindazole;1-methyl-3-propan-2-ylindole;1-methyl-3-propan-2-ylquinolin-2-one;1-phenyl-3-propan-2-ylbenzene;5-phenyl-3-propan-2-yl-1,3-oxazolidin-2-one;4-phenyl-1-propan-2-ylpiperazine-2,6-dione;4-phenyl-1-propan-2-ylpiperazin-2-one;2-propan-2-yl-1H-benzimidazole;2-propan-2-ylisoindole-1,3-dione?
The canonical SMILES for 3-tert-butyl-2-propan-2-yl-1H-benzimidazol-3-ium;tert-butyl 1-propan-2-yltriazole-4-carboxylate;cumene;ethyl 6-oxo-5-propan-2-yl-1H-pyridine-3-carboxylate;methane;1-methyl-4-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzimidazol-2-one;1-methyl-3-propan-2-ylindazole;1-methyl-3-propan-2-ylindole;1-methyl-3-propan-2-ylquinolin-2-one;1-phenyl-3-propan-2-ylbenzene;5-phenyl-3-propan-2-yl-1,3-oxazolidin-2-one;4-phenyl-1-propan-2-ylpiperazine-2,6-dione;4-phenyl-1-propan-2-ylpiperazin-2-one;2-propan-2-yl-1H-benzimidazole;2-propan-2-ylisoindole-1,3-dione is C.C.C.C.C.C.C.C.C.C.C.C.C.CC(C)N1C(=O)CN(c2ccccc2)CC1=O.CC(C)N1C(=O)c2ccccc2C1=O.CC(C)N1CC(c2ccccc2)OC1=O.CC(C)N1CCN(c2ccccc2)CC1=O.CC(C)c1[nH]c2ccccc2[n+]1C(C)(C)C.CC(C)c1cc2ccccc2n(C)c1=O.CC(C)c1cccc(-c2ccccc2)c1.CC(C)c1ccccc1.CC(C)c1cn(C)c2ccccc12.CC(C)c1nc2ccccc2[nH]1.CC(C)c1nn(C)c2ccccc12.CC(C)n1c(=O)n(C)c2ccccc21.CC(C)n1cc(C(=O)OC(C)(C)C)nn1.CCOC(=O)c1c[nH]c(=O)c(C(C)C)c1.Cc1ccc(C(C)C)cc1.
What is the InChIKey of 3-tert-butyl-2-propan-2-yl-1H-benzimidazol-3-ium;tert-butyl 1-propan-2-yltriazole-4-carboxylate;cumene;ethyl 6-oxo-5-propan-2-yl-1H-pyridine-3-carboxylate;methane;1-methyl-4-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzimidazol-2-one;1-methyl-3-propan-2-ylindazole;1-methyl-3-propan-2-ylindole;1-methyl-3-propan-2-ylquinolin-2-one;1-phenyl-3-propan-2-ylbenzene;5-phenyl-3-propan-2-yl-1,3-oxazolidin-2-one;4-phenyl-1-propan-2-ylpiperazine-2,6-dione;4-phenyl-1-propan-2-ylpiperazin-2-one;2-propan-2-yl-1H-benzimidazole;2-propan-2-ylisoindole-1,3-dione?
The InChIKey is GOFYEJBJNARPHH-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H16.C14H20N2.C13H16N2O2.C13H18N2O.C13H15NO.C12H15NO2.C12H15N.C11H14N2O.C11H14N2.C11H15NO3.C11H11NO2.C10H17N3O2.C10H12N2.C10H14.C9H12.13CH4/c1-12(2)14-9-6-10-15(11-14)13-7-4-3-5-8-13;1-10(2)13-15-11-8-6-7-9-12(11)16(13)14(3,4)5;1-10(2)15-12(16)8-14(9-13(15)17)11-6-4-3-5-7-11;1-11(2)15-9-8-14(10-13(15)16)12-6-4-3-5-7-12;1-9(2)11-8-10-6-4-5-7-12(10)14(3)13(11)15;1-9(2)13-8-11(15-12(13)14)10-6-4-3-5-7-10;1-9(2)11-8-13(3)12-7-5-4-6-10(11)12;1-8(2)13-10-7-5-4-6-9(10)12(3)11(13)14;1-8(2)11-9-6-4-5-7-10(9)13(3)12-11;1-4-15-11(14)8-5-9(7(2)3)10(13)12-6-8;1-7(2)12-10(13)8-5-3-4-6-9(8)11(12)14;1-7(2)13-6-8(11-12-13)9(14)15-10(3,4)5;1-7(2)10-11-8-5-3-4-6-9(8)12-10;1-8(2)10-6-4-9(3)5-7-10;1-8(2)9-6-4-3-5-7-9;;;;;;;;;;;;;/h3-12H,1-2H3;6-10H,1-5H3;3-7,10H,8-9H2,1-2H3;3-7,11H,8-10H2,1-2H3;4-9H,1-3H3;3-7,9,11H,8H2,1-2H3;4-9H,1-3H3;4-8H,1-3H3;4-8H,1-3H3;5-7H,4H2,1-3H3,(H,12,13);3-7H,1-2H3;6-7H,1-5H3;3-7H,1-2H3,(H,11,12);4-8H,1-3H3;3-8H,1-2H3;13*1H4/p+1.
What are the key properties of 3-tert-butyl-2-propan-2-yl-1H-benzimidazol-3-ium;tert-butyl 1-propan-2-yltriazole-4-carboxylate;cumene;ethyl 6-oxo-5-propan-2-yl-1H-pyridine-3-carboxylate;methane;1-methyl-4-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzimidazol-2-one;1-methyl-3-propan-2-ylindazole;1-methyl-3-propan-2-ylindole;1-methyl-3-propan-2-ylquinolin-2-one;1-phenyl-3-propan-2-ylbenzene;5-phenyl-3-propan-2-yl-1,3-oxazolidin-2-one;4-phenyl-1-propan-2-ylpiperazine-2,6-dione;4-phenyl-1-propan-2-ylpiperazin-2-one;2-propan-2-yl-1H-benzimidazole;2-propan-2-ylisoindole-1,3-dione?
3-tert-butyl-2-propan-2-yl-1H-benzimidazol-3-ium;tert-butyl 1-propan-2-yltriazole-4-carboxylate;cumene;ethyl 6-oxo-5-propan-2-yl-1H-pyridine-3-carboxylate;methane;1-methyl-4-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzimidazol-2-one;1-methyl-3-propan-2-ylindazole;1-methyl-3-propan-2-ylindole;1-methyl-3-propan-2-ylquinolin-2-one;1-phenyl-3-propan-2-ylbenzene;5-phenyl-3-propan-2-yl-1,3-oxazolidin-2-one;4-phenyl-1-propan-2-ylpiperazine-2,6-dione;4-phenyl-1-propan-2-ylpiperazin-2-one;2-propan-2-yl-1H-benzimidazole;2-propan-2-ylisoindole-1,3-dione has a molecular weight of 3041.41 g/mol, XLogP of 46.06, 22 rotatable bonds, 3 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-2-propan-2-yl-1H-benzimidazol-3-ium;tert-butyl 1-propan-2-yltriazole-4-carboxylate;cumene;ethyl 6-oxo-5-propan-2-yl-1H-pyridine-3-carboxylate;methane;1-methyl-4-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzimidazol-2-one;1-methyl-3-propan-2-ylindazole;1-methyl-3-propan-2-ylindole;1-methyl-3-propan-2-ylquinolin-2-one;1-phenyl-3-propan-2-ylbenzene;5-phenyl-3-propan-2-yl-1,3-oxazolidin-2-one;4-phenyl-1-propan-2-ylpiperazine-2,6-dione;4-phenyl-1-propan-2-ylpiperazin-2-one;2-propan-2-yl-1H-benzimidazole;2-propan-2-ylisoindole-1,3-dione is sourced from PubChem (CID 158937138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).