bis(1-methyl-2-propan-2-ylbenzene);3-methyl-2-propan-2-ylfuran;3-methyl-4-propan-2-ylfuran;2-methyl-1-propan-2-ylisoquinolin-2-ium;2-methyl-3-propan-2-ylisoquinolin-2-ium;2-methyl-1-propan-2-ylnaphthalene;2-methyl-3-propan-2-ylnaphthalene;4-methyl-3-propan-2-yl-1,2,4-oxadiazol-4-ium;4-methyl-5-propan-2-yl-1,2,4-oxadiazol-4-ium;4-methyl-3-propan-2-yl-1,2-oxazole;4-methyl-5-propan-2-yl-1,2-oxazole;3-methyl-2-propan-2-yl-1,3-oxazol-3-ium;3-methyl-4-propan-2-yl-1,3-oxazol-3-ium;4-methyl-3-propan-2-ylpyridazine;4-methyl-5-propan-2-ylpyridazine;3-methyl-2-propan-2-ylpyridine;3-methyl-4-propan-2-ylpyridine;4-methyl-3-propan-2-ylpyridine;1-methyl-2-propan-2-ylpyridin-1-ium;5-methyl-4-propan-2-ylpyrimidine;4-methyl-3-propan-2-yl-1,2,4-thiadiazol-4-ium;4-methyl-5-propan-2-yl-1,2,4-thiadiazol-4-ium;4-methyl-3-propan-2-yl-1,2-thiazole;4-methyl-5-propan-2-yl-1,2-thiazole;3-methyl-2-propan-2-yl-1,3-thiazol-3-ium;3-methyl-4-propan-2-yl-1,3-thiazol-3-ium;3-methyl-2-propan-2-ylthiophene;3-methyl-4-propan-2-ylthiophene;5-methyl-4-propan-2-yltriazine

C253H376N31O8S8+11 — CID 159597931

IUPACbis(1-methyl-2-propan-2-ylbenzene);3-methyl-2-propan-2-ylfuran;3-methyl-4-propan-2-ylfuran;2-methyl-1-propan-2-ylisoquinolin-2-ium;2-methyl-3-propan-2-ylisoquinolin-2-ium;2-methyl-1-propan-2-ylnaphthalene;2-methyl-3-propan-2-ylnaphthalene;4-methyl-3-propan-2-yl-1,2,4-oxadiazol-4-ium;4-methyl-5-propan-2-yl-1,2,4-oxadiazol-4-ium;4-methyl-3-propan-2-yl-1,2-oxazole;4-methyl-5-propan-2-yl-1,2-oxazole;3-methyl-2-propan-2-yl-1,3-oxazol-3-ium;3-methyl-4-propan-2-yl-1,3-oxazol-3-ium;4-methyl-3-propan-2-ylpyridazine;4-methyl-5-propan-2-ylpyridazine;3-methyl-2-propan-2-ylpyridine;3-methyl-4-propan-2-ylpyridine;4-methyl-3-propan-2-ylpyridine;1-methyl-2-propan-2-ylpyridin-1-ium;5-methyl-4-propan-2-ylpyrimidine;4-methyl-3-propan-2-yl-1,2,4-thiadiazol-4-ium;4-methyl-5-propan-2-yl-1,2,4-thiadiazol-4-ium;4-methyl-3-propan-2-yl-1,2-thiazole;4-methyl-5-propan-2-yl-1,2-thiazole;3-methyl-2-propan-2-yl-1,3-thiazol-3-ium;3-methyl-4-propan-2-yl-1,3-thiazol-3-ium;3-methyl-2-propan-2-ylthiophene;3-methyl-4-propan-2-ylthiophene;5-methyl-4-propan-2-yltriazine
SMILESCC(C)c1c2ccccc2cc[n+]1C.CC(C)c1cc2ccccc2c[n+]1C.CC(C)c1cccc[n+]1C.CC(C)c1coc[n+]1C.CC(C)c1csc[n+]1C.CC(C)c1noc[n+]1C.CC(C)c1nsc[n+]1C.CC(C)c1occ[n+]1C.CC(C)c1onc[n+]1C.CC(C)c1scc[n+]1C.CC(C)c1snc[n+]1C.Cc1cc2ccccc2cc1C(C)C.Cc1ccc2ccccc2c1C(C)C.Cc1ccccc1C(C)C.Cc1ccccc1C(C)C.Cc1cccnc1C(C)C.Cc1ccncc1C(C)C.Cc1ccnnc1C(C)C.Cc1ccoc1C(C)C.Cc1ccsc1C(C)C.Cc1cnccc1C(C)C.Cc1cncnc1C(C)C.Cc1cnncc1C(C)C.Cc1cnnnc1C(C)C.Cc1cnoc1C(C)C.Cc1cnsc1C(C)C.Cc1cocc1C(C)C.Cc1conc1C(C)C.Cc1cscc1C(C)C.Cc1csnc1C(C)C
InChIInChI=1S/2C14H16.2C13H16N.2C10H14.2C9H13N.C9H14N.C9H13N.3C8H12N2.2C8H12O.2C8H12S.C7H11N3.2C7H12NO.2C7H11NO.2C7H12NS.2C7H11NS.2C6H11N2O.2C6H11N2S/c1-10(2)14-9-13-7-5-4-6-12(13)8-11(14)3;1-10(2)14-11(3)8-9-12-6-4-5-7-13(12)14;1-10(2)13-8-11-6-4-5-7-12(11)9-14(13)3;1-10(2)13-12-7-5-4-6-11(12)8-9-14(13)3;2*1-8(2)10-7-5-4-6-9(10)3;1-7(2)9-4-5-10-6-8(9)3;1-7(2)9-6-10-5-4-8(9)3;1-8(2)9-6-4-5-7-10(9)3;1-7(2)9-8(3)5-4-6-10-9;1-6(2)8-7(3)4-9-5-10-8;1-6(2)8-5-10-9-4-7(8)3;1-6(2)8-7(3)4-5-9-10-8;1-6(2)8-5-9-4-7(8)3;1-6(2)8-7(3)4-5-9-8;1-6(2)8-5-9-4-7(8)3;1-6(2)8-7(3)4-5-9-8;1-5(2)7-6(3)4-8-10-9-7;1-6(2)7-4-9-5-8(7)3;1-6(2)7-8(3)4-5-9-7;1-5(2)7-6(3)4-9-8-7;1-5(2)7-6(3)4-8-9-7;1-6(2)7-4-9-5-8(7)3;1-6(2)7-8(3)4-5-9-7;1-5(2)7-6(3)4-9-8-7;1-5(2)7-6(3)4-8-9-7;1-5(2)6-7-9-4-8(6)3;1-5(2)6-8(3)4-7-9-6;1-5(2)6-7-9-4-8(6)3;1-5(2)6-8(3)4-7-9-6/h4*4-10H,1-3H3;2*4-8H,1-3H3;2*4-7H,1-3H3;4-8H,1-3H3;4-7H,1-3H3;3*4-6H,1-3H3;4*4-6H,1-3H3;4-5H,1-3H3;2*4-6H,1-3H3;2*4-5H,1-3H3;2*4-6H,1-3H3;6*4-5H,1-3H3/q;;2*+1;;;;;+1;;;;;;;;;;2*+1;;;2*+1;;;4*+1
InChIKeyLJPYTRAIMNBMCZ-UHFFFAOYSA-N
MW4236.54 g/mol
LogP66.98
Rot. Bonds30

About bis(1-methyl-2-propan-2-ylbenzene);3-methyl-2-propan-2-ylfuran;3-methyl-4-propan-2-ylfuran;2-methyl-1-propan-2-ylisoquinolin-2-ium;2-methyl-3-propan-2-ylisoquinolin-2-ium;2-methyl-1-propan-2-ylnaphthalene;2-methyl-3-propan-2-ylnaphthalene;4-methyl-3-propan-2-yl-1,2,4-oxadiazol-4-ium;4-methyl-5-propan-2-yl-1,2,4-oxadiazol-4-ium;4-methyl-3-propan-2-yl-1,2-oxazole;4-methyl-5-propan-2-yl-1,2-oxazole;3-methyl-2-propan-2-yl-1,3-oxazol-3-ium;3-methyl-4-propan-2-yl-1,3-oxazol-3-ium;4-methyl-3-propan-2-ylpyridazine;4-methyl-5-propan-2-ylpyridazine;3-methyl-2-propan-2-ylpyridine;3-methyl-4-propan-2-ylpyridine;4-methyl-3-propan-2-ylpyridine;1-methyl-2-propan-2-ylpyridin-1-ium;5-methyl-4-propan-2-ylpyrimidine;4-methyl-3-propan-2-yl-1,2,4-thiadiazol-4-ium;4-methyl-5-propan-2-yl-1,2,4-thiadiazol-4-ium;4-methyl-3-propan-2-yl-1,2-thiazole;4-methyl-5-propan-2-yl-1,2-thiazole;3-methyl-2-propan-2-yl-1,3-thiazol-3-ium;3-methyl-4-propan-2-yl-1,3-thiazol-3-ium;3-methyl-2-propan-2-ylthiophene;3-methyl-4-propan-2-ylthiophene;5-methyl-4-propan-2-yltriazine

bis(1-methyl-2-propan-2-ylbenzene);3-methyl-2-propan-2-ylfuran;3-methyl-4-propan-2-ylfuran;2-methyl-1-propan-2-ylisoquinolin-2-ium;2-methyl-3-propan-2-ylisoquinolin-2-ium;2-methyl-1-propan-2-ylnaphthalene;2-methyl-3-propan-2-ylnaphthalene;4-methyl-3-propan-2-yl-1,2,4-oxadiazol-4-ium;4-methyl-5-propan-2-yl-1,2,4-oxadiazol-4-ium;4-methyl-3-propan-2-yl-1,2-oxazole;4-methyl-5-propan-2-yl-1,2-oxazole;3-methyl-2-propan-2-yl-1,3-oxazol-3-ium;3-methyl-4-propan-2-yl-1,3-oxazol-3-ium;4-methyl-3-propan-2-ylpyridazine;4-methyl-5-propan-2-ylpyridazine;3-methyl-2-propan-2-ylpyridine;3-methyl-4-propan-2-ylpyridine;4-methyl-3-propan-2-ylpyridine;1-methyl-2-propan-2-ylpyridin-1-ium;5-methyl-4-propan-2-ylpyrimidine;4-methyl-3-propan-2-yl-1,2,4-thiadiazol-4-ium;4-methyl-5-propan-2-yl-1,2,4-thiadiazol-4-ium;4-methyl-3-propan-2-yl-1,2-thiazole;4-methyl-5-propan-2-yl-1,2-thiazole;3-methyl-2-propan-2-yl-1,3-thiazol-3-ium;3-methyl-4-propan-2-yl-1,3-thiazol-3-ium;3-methyl-2-propan-2-ylthiophene;3-methyl-4-propan-2-ylthiophene;5-methyl-4-propan-2-yltriazine (PubChem CID 159597931) has the molecular formula C253H376N31O8S8+11 and a molecular weight of 4236.54 g/mol. Its IUPAC name is bis(1-methyl-2-propan-2-ylbenzene);3-methyl-2-propan-2-ylfuran;3-methyl-4-propan-2-ylfuran;2-methyl-1-propan-2-ylisoquinolin-2-ium;2-methyl-3-propan-2-ylisoquinolin-2-ium;2-methyl-1-propan-2-ylnaphthalene;2-methyl-3-propan-2-ylnaphthalene;4-methyl-3-propan-2-yl-1,2,4-oxadiazol-4-ium;4-methyl-5-propan-2-yl-1,2,4-oxadiazol-4-ium;4-methyl-3-propan-2-yl-1,2-oxazole;4-methyl-5-propan-2-yl-1,2-oxazole;3-methyl-2-propan-2-yl-1,3-oxazol-3-ium;3-methyl-4-propan-2-yl-1,3-oxazol-3-ium;4-methyl-3-propan-2-ylpyridazine;4-methyl-5-propan-2-ylpyridazine;3-methyl-2-propan-2-ylpyridine;3-methyl-4-propan-2-ylpyridine;4-methyl-3-propan-2-ylpyridine;1-methyl-2-propan-2-ylpyridin-1-ium;5-methyl-4-propan-2-ylpyrimidine;4-methyl-3-propan-2-yl-1,2,4-thiadiazol-4-ium;4-methyl-5-propan-2-yl-1,2,4-thiadiazol-4-ium;4-methyl-3-propan-2-yl-1,2-thiazole;4-methyl-5-propan-2-yl-1,2-thiazole;3-methyl-2-propan-2-yl-1,3-thiazol-3-ium;3-methyl-4-propan-2-yl-1,3-thiazol-3-ium;3-methyl-2-propan-2-ylthiophene;3-methyl-4-propan-2-ylthiophene;5-methyl-4-propan-2-yltriazine.

Molecular Properties

Compound Namebis(1-methyl-2-propan-2-ylbenzene);3-methyl-2-propan-2-ylfuran;3-methyl-4-propan-2-ylfuran;2-methyl-1-propan-2-ylisoquinolin-2-ium;2-methyl-3-propan-2-ylisoquinolin-2-ium;2-methyl-1-propan-2-ylnaphthalene;2-methyl-3-propan-2-ylnaphthalene;4-methyl-3-propan-2-yl-1,2,4-oxadiazol-4-ium;4-methyl-5-propan-2-yl-1,2,4-oxadiazol-4-ium;4-methyl-3-propan-2-yl-1,2-oxazole;4-methyl-5-propan-2-yl-1,2-oxazole;3-methyl-2-propan-2-yl-1,3-oxazol-3-ium;3-methyl-4-propan-2-yl-1,3-oxazol-3-ium;4-methyl-3-propan-2-ylpyridazine;4-methyl-5-propan-2-ylpyridazine;3-methyl-2-propan-2-ylpyridine;3-methyl-4-propan-2-ylpyridine;4-methyl-3-propan-2-ylpyridine;1-methyl-2-propan-2-ylpyridin-1-ium;5-methyl-4-propan-2-ylpyrimidine;4-methyl-3-propan-2-yl-1,2,4-thiadiazol-4-ium;4-methyl-5-propan-2-yl-1,2,4-thiadiazol-4-ium;4-methyl-3-propan-2-yl-1,2-thiazole;4-methyl-5-propan-2-yl-1,2-thiazole;3-methyl-2-propan-2-yl-1,3-thiazol-3-ium;3-methyl-4-propan-2-yl-1,3-thiazol-3-ium;3-methyl-2-propan-2-ylthiophene;3-methyl-4-propan-2-ylthiophene;5-methyl-4-propan-2-yltriazine
PubChem CID159597931
Molecular FormulaC253H376N31O8S8+11
Molecular Weight4236.54 g/mol
Exact Mass4232.77
IUPAC Namebis(1-methyl-2-propan-2-ylbenzene);3-methyl-2-propan-2-ylfuran;3-methyl-4-propan-2-ylfuran;2-methyl-1-propan-2-ylisoquinolin-2-ium;2-methyl-3-propan-2-ylisoquinolin-2-ium;2-methyl-1-propan-2-ylnaphthalene;2-methyl-3-propan-2-ylnaphthalene;4-methyl-3-propan-2-yl-1,2,4-oxadiazol-4-ium;4-methyl-5-propan-2-yl-1,2,4-oxadiazol-4-ium;4-methyl-3-propan-2-yl-1,2-oxazole;4-methyl-5-propan-2-yl-1,2-oxazole;3-methyl-2-propan-2-yl-1,3-oxazol-3-ium;3-methyl-4-propan-2-yl-1,3-oxazol-3-ium;4-methyl-3-propan-2-ylpyridazine;4-methyl-5-propan-2-ylpyridazine;3-methyl-2-propan-2-ylpyridine;3-methyl-4-propan-2-ylpyridine;4-methyl-3-propan-2-ylpyridine;1-methyl-2-propan-2-ylpyridin-1-ium;5-methyl-4-propan-2-ylpyrimidine;4-methyl-3-propan-2-yl-1,2,4-thiadiazol-4-ium;4-methyl-5-propan-2-yl-1,2,4-thiadiazol-4-ium;4-methyl-3-propan-2-yl-1,2-thiazole;4-methyl-5-propan-2-yl-1,2-thiazole;3-methyl-2-propan-2-yl-1,3-thiazol-3-ium;3-methyl-4-propan-2-yl-1,3-thiazol-3-ium;3-methyl-2-propan-2-ylthiophene;3-methyl-4-propan-2-ylthiophene;5-methyl-4-propan-2-yltriazine
SMILESCC(C)c1c2ccccc2cc[n+]1C.CC(C)c1cc2ccccc2c[n+]1C.CC(C)c1cccc[n+]1C.CC(C)c1coc[n+]1C.CC(C)c1csc[n+]1C.CC(C)c1noc[n+]1C.CC(C)c1nsc[n+]1C.CC(C)c1occ[n+]1C.CC(C)c1onc[n+]1C.CC(C)c1scc[n+]1C.CC(C)c1snc[n+]1C.Cc1cc2ccccc2cc1C(C)C.Cc1ccc2ccccc2c1C(C)C.Cc1ccccc1C(C)C.Cc1ccccc1C(C)C.Cc1cccnc1C(C)C.Cc1ccncc1C(C)C.Cc1ccnnc1C(C)C.Cc1ccoc1C(C)C.Cc1ccsc1C(C)C.Cc1cnccc1C(C)C.Cc1cncnc1C(C)C.Cc1cnncc1C(C)C.Cc1cnnnc1C(C)C.Cc1cnoc1C(C)C.Cc1cnsc1C(C)C.Cc1cocc1C(C)C.Cc1conc1C(C)C.Cc1cscc1C(C)C.Cc1csnc1C(C)C
InChIInChI=1S/2C14H16.2C13H16N.2C10H14.2C9H13N.C9H14N.C9H13N.3C8H12N2.2C8H12O.2C8H12S.C7H11N3.2C7H12NO.2C7H11NO.2C7H12NS.2C7H11NS.2C6H11N2O.2C6H11N2S/c1-10(2)14-9-13-7-5-4-6-12(13)8-11(14)3;1-10(2)14-11(3)8-9-12-6-4-5-7-13(12)14;1-10(2)13-8-11-6-4-5-7-12(11)9-14(13)3;1-10(2)13-12-7-5-4-6-11(12)8-9-14(13)3;2*1-8(2)10-7-5-4-6-9(10)3;1-7(2)9-4-5-10-6-8(9)3;1-7(2)9-6-10-5-4-8(9)3;1-8(2)9-6-4-5-7-10(9)3;1-7(2)9-8(3)5-4-6-10-9;1-6(2)8-7(3)4-9-5-10-8;1-6(2)8-5-10-9-4-7(8)3;1-6(2)8-7(3)4-5-9-10-8;1-6(2)8-5-9-4-7(8)3;1-6(2)8-7(3)4-5-9-8;1-6(2)8-5-9-4-7(8)3;1-6(2)8-7(3)4-5-9-8;1-5(2)7-6(3)4-8-10-9-7;1-6(2)7-4-9-5-8(7)3;1-6(2)7-8(3)4-5-9-7;1-5(2)7-6(3)4-9-8-7;1-5(2)7-6(3)4-8-9-7;1-6(2)7-4-9-5-8(7)3;1-6(2)7-8(3)4-5-9-7;1-5(2)7-6(3)4-9-8-7;1-5(2)7-6(3)4-8-9-7;1-5(2)6-7-9-4-8(6)3;1-5(2)6-8(3)4-7-9-6;1-5(2)6-7-9-4-8(6)3;1-5(2)6-8(3)4-7-9-6/h4*4-10H,1-3H3;2*4-8H,1-3H3;2*4-7H,1-3H3;4-8H,1-3H3;4-7H,1-3H3;3*4-6H,1-3H3;4*4-6H,1-3H3;4-5H,1-3H3;2*4-6H,1-3H3;2*4-5H,1-3H3;2*4-6H,1-3H3;6*4-5H,1-3H3/q;;2*+1;;;;;+1;;;;;;;;;;2*+1;;;2*+1;;;4*+1
InChIKeyLJPYTRAIMNBMCZ-UHFFFAOYSA-N
XLogP66.98
TPSA405.60 Ų
H-Bond Donors
H-Bond Acceptors36
Rotatable Bonds30
Heavy Atoms300
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004236.54
LogP ≤ 566.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

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

Analyze bis(1-methyl-2-propan-2-ylbenzene);3-methyl-2-propan-2-ylfuran;3-methyl-4-propan-2-ylfuran;2-methyl-1-propan-2-ylisoquinolin-2-ium;2-methyl-3-propan-2-ylisoquinolin-2-ium;2-methyl-1-propan-2-ylnaphthalene;2-methyl-3-propan-2-ylnaphthalene;4-methyl-3-propan-2-yl-1,2,4-oxadiazol-4-ium;4-methyl-5-propan-2-yl-1,2,4-oxadiazol-4-ium;4-methyl-3-propan-2-yl-1,2-oxazole;4-methyl-5-propan-2-yl-1,2-oxazole;3-methyl-2-propan-2-yl-1,3-oxazol-3-ium;3-methyl-4-propan-2-yl-1,3-oxazol-3-ium;4-methyl-3-propan-2-ylpyridazine;4-methyl-5-propan-2-ylpyridazine;3-methyl-2-propan-2-ylpyridine;3-methyl-4-propan-2-ylpyridine;4-methyl-3-propan-2-ylpyridine;1-methyl-2-propan-2-ylpyridin-1-ium;5-methyl-4-propan-2-ylpyrimidine;4-methyl-3-propan-2-yl-1,2,4-thiadiazol-4-ium;4-methyl-5-propan-2-yl-1,2,4-thiadiazol-4-ium;4-methyl-3-propan-2-yl-1,2-thiazole;4-methyl-5-propan-2-yl-1,2-thiazole;3-methyl-2-propan-2-yl-1,3-thiazol-3-ium;3-methyl-4-propan-2-yl-1,3-thiazol-3-ium;3-methyl-2-propan-2-ylthiophene;3-methyl-4-propan-2-ylthiophene;5-methyl-4-propan-2-yltriazine with MolForge

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What is the IUPAC name of bis(1-methyl-2-propan-2-ylbenzene);3-methyl-2-propan-2-ylfuran;3-methyl-4-propan-2-ylfuran;2-methyl-1-propan-2-ylisoquinolin-2-ium;2-methyl-3-propan-2-ylisoquinolin-2-ium;2-methyl-1-propan-2-ylnaphthalene;2-methyl-3-propan-2-ylnaphthalene;4-methyl-3-propan-2-yl-1,2,4-oxadiazol-4-ium;4-methyl-5-propan-2-yl-1,2,4-oxadiazol-4-ium;4-methyl-3-propan-2-yl-1,2-oxazole;4-methyl-5-propan-2-yl-1,2-oxazole;3-methyl-2-propan-2-yl-1,3-oxazol-3-ium;3-methyl-4-propan-2-yl-1,3-oxazol-3-ium;4-methyl-3-propan-2-ylpyridazine;4-methyl-5-propan-2-ylpyridazine;3-methyl-2-propan-2-ylpyridine;3-methyl-4-propan-2-ylpyridine;4-methyl-3-propan-2-ylpyridine;1-methyl-2-propan-2-ylpyridin-1-ium;5-methyl-4-propan-2-ylpyrimidine;4-methyl-3-propan-2-yl-1,2,4-thiadiazol-4-ium;4-methyl-5-propan-2-yl-1,2,4-thiadiazol-4-ium;4-methyl-3-propan-2-yl-1,2-thiazole;4-methyl-5-propan-2-yl-1,2-thiazole;3-methyl-2-propan-2-yl-1,3-thiazol-3-ium;3-methyl-4-propan-2-yl-1,3-thiazol-3-ium;3-methyl-2-propan-2-ylthiophene;3-methyl-4-propan-2-ylthiophene;5-methyl-4-propan-2-yltriazine?
The IUPAC name of bis(1-methyl-2-propan-2-ylbenzene);3-methyl-2-propan-2-ylfuran;3-methyl-4-propan-2-ylfuran;2-methyl-1-propan-2-ylisoquinolin-2-ium;2-methyl-3-propan-2-ylisoquinolin-2-ium;2-methyl-1-propan-2-ylnaphthalene;2-methyl-3-propan-2-ylnaphthalene;4-methyl-3-propan-2-yl-1,2,4-oxadiazol-4-ium;4-methyl-5-propan-2-yl-1,2,4-oxadiazol-4-ium;4-methyl-3-propan-2-yl-1,2-oxazole;4-methyl-5-propan-2-yl-1,2-oxazole;3-methyl-2-propan-2-yl-1,3-oxazol-3-ium;3-methyl-4-propan-2-yl-1,3-oxazol-3-ium;4-methyl-3-propan-2-ylpyridazine;4-methyl-5-propan-2-ylpyridazine;3-methyl-2-propan-2-ylpyridine;3-methyl-4-propan-2-ylpyridine;4-methyl-3-propan-2-ylpyridine;1-methyl-2-propan-2-ylpyridin-1-ium;5-methyl-4-propan-2-ylpyrimidine;4-methyl-3-propan-2-yl-1,2,4-thiadiazol-4-ium;4-methyl-5-propan-2-yl-1,2,4-thiadiazol-4-ium;4-methyl-3-propan-2-yl-1,2-thiazole;4-methyl-5-propan-2-yl-1,2-thiazole;3-methyl-2-propan-2-yl-1,3-thiazol-3-ium;3-methyl-4-propan-2-yl-1,3-thiazol-3-ium;3-methyl-2-propan-2-ylthiophene;3-methyl-4-propan-2-ylthiophene;5-methyl-4-propan-2-yltriazine (CID 159597931) is bis(1-methyl-2-propan-2-ylbenzene);3-methyl-2-propan-2-ylfuran;3-methyl-4-propan-2-ylfuran;2-methyl-1-propan-2-ylisoquinolin-2-ium;2-methyl-3-propan-2-ylisoquinolin-2-ium;2-methyl-1-propan-2-ylnaphthalene;2-methyl-3-propan-2-ylnaphthalene;4-methyl-3-propan-2-yl-1,2,4-oxadiazol-4-ium;4-methyl-5-propan-2-yl-1,2,4-oxadiazol-4-ium;4-methyl-3-propan-2-yl-1,2-oxazole;4-methyl-5-propan-2-yl-1,2-oxazole;3-methyl-2-propan-2-yl-1,3-oxazol-3-ium;3-methyl-4-propan-2-yl-1,3-oxazol-3-ium;4-methyl-3-propan-2-ylpyridazine;4-methyl-5-propan-2-ylpyridazine;3-methyl-2-propan-2-ylpyridine;3-methyl-4-propan-2-ylpyridine;4-methyl-3-propan-2-ylpyridine;1-methyl-2-propan-2-ylpyridin-1-ium;5-methyl-4-propan-2-ylpyrimidine;4-methyl-3-propan-2-yl-1,2,4-thiadiazol-4-ium;4-methyl-5-propan-2-yl-1,2,4-thiadiazol-4-ium;4-methyl-3-propan-2-yl-1,2-thiazole;4-methyl-5-propan-2-yl-1,2-thiazole;3-methyl-2-propan-2-yl-1,3-thiazol-3-ium;3-methyl-4-propan-2-yl-1,3-thiazol-3-ium;3-methyl-2-propan-2-ylthiophene;3-methyl-4-propan-2-ylthiophene;5-methyl-4-propan-2-yltriazine.
What is the SMILES notation for bis(1-methyl-2-propan-2-ylbenzene);3-methyl-2-propan-2-ylfuran;3-methyl-4-propan-2-ylfuran;2-methyl-1-propan-2-ylisoquinolin-2-ium;2-methyl-3-propan-2-ylisoquinolin-2-ium;2-methyl-1-propan-2-ylnaphthalene;2-methyl-3-propan-2-ylnaphthalene;4-methyl-3-propan-2-yl-1,2,4-oxadiazol-4-ium;4-methyl-5-propan-2-yl-1,2,4-oxadiazol-4-ium;4-methyl-3-propan-2-yl-1,2-oxazole;4-methyl-5-propan-2-yl-1,2-oxazole;3-methyl-2-propan-2-yl-1,3-oxazol-3-ium;3-methyl-4-propan-2-yl-1,3-oxazol-3-ium;4-methyl-3-propan-2-ylpyridazine;4-methyl-5-propan-2-ylpyridazine;3-methyl-2-propan-2-ylpyridine;3-methyl-4-propan-2-ylpyridine;4-methyl-3-propan-2-ylpyridine;1-methyl-2-propan-2-ylpyridin-1-ium;5-methyl-4-propan-2-ylpyrimidine;4-methyl-3-propan-2-yl-1,2,4-thiadiazol-4-ium;4-methyl-5-propan-2-yl-1,2,4-thiadiazol-4-ium;4-methyl-3-propan-2-yl-1,2-thiazole;4-methyl-5-propan-2-yl-1,2-thiazole;3-methyl-2-propan-2-yl-1,3-thiazol-3-ium;3-methyl-4-propan-2-yl-1,3-thiazol-3-ium;3-methyl-2-propan-2-ylthiophene;3-methyl-4-propan-2-ylthiophene;5-methyl-4-propan-2-yltriazine?
The canonical SMILES for bis(1-methyl-2-propan-2-ylbenzene);3-methyl-2-propan-2-ylfuran;3-methyl-4-propan-2-ylfuran;2-methyl-1-propan-2-ylisoquinolin-2-ium;2-methyl-3-propan-2-ylisoquinolin-2-ium;2-methyl-1-propan-2-ylnaphthalene;2-methyl-3-propan-2-ylnaphthalene;4-methyl-3-propan-2-yl-1,2,4-oxadiazol-4-ium;4-methyl-5-propan-2-yl-1,2,4-oxadiazol-4-ium;4-methyl-3-propan-2-yl-1,2-oxazole;4-methyl-5-propan-2-yl-1,2-oxazole;3-methyl-2-propan-2-yl-1,3-oxazol-3-ium;3-methyl-4-propan-2-yl-1,3-oxazol-3-ium;4-methyl-3-propan-2-ylpyridazine;4-methyl-5-propan-2-ylpyridazine;3-methyl-2-propan-2-ylpyridine;3-methyl-4-propan-2-ylpyridine;4-methyl-3-propan-2-ylpyridine;1-methyl-2-propan-2-ylpyridin-1-ium;5-methyl-4-propan-2-ylpyrimidine;4-methyl-3-propan-2-yl-1,2,4-thiadiazol-4-ium;4-methyl-5-propan-2-yl-1,2,4-thiadiazol-4-ium;4-methyl-3-propan-2-yl-1,2-thiazole;4-methyl-5-propan-2-yl-1,2-thiazole;3-methyl-2-propan-2-yl-1,3-thiazol-3-ium;3-methyl-4-propan-2-yl-1,3-thiazol-3-ium;3-methyl-2-propan-2-ylthiophene;3-methyl-4-propan-2-ylthiophene;5-methyl-4-propan-2-yltriazine is CC(C)c1c2ccccc2cc[n+]1C.CC(C)c1cc2ccccc2c[n+]1C.CC(C)c1cccc[n+]1C.CC(C)c1coc[n+]1C.CC(C)c1csc[n+]1C.CC(C)c1noc[n+]1C.CC(C)c1nsc[n+]1C.CC(C)c1occ[n+]1C.CC(C)c1onc[n+]1C.CC(C)c1scc[n+]1C.CC(C)c1snc[n+]1C.Cc1cc2ccccc2cc1C(C)C.Cc1ccc2ccccc2c1C(C)C.Cc1ccccc1C(C)C.Cc1ccccc1C(C)C.Cc1cccnc1C(C)C.Cc1ccncc1C(C)C.Cc1ccnnc1C(C)C.Cc1ccoc1C(C)C.Cc1ccsc1C(C)C.Cc1cnccc1C(C)C.Cc1cncnc1C(C)C.Cc1cnncc1C(C)C.Cc1cnnnc1C(C)C.Cc1cnoc1C(C)C.Cc1cnsc1C(C)C.Cc1cocc1C(C)C.Cc1conc1C(C)C.Cc1cscc1C(C)C.Cc1csnc1C(C)C.
What is the InChIKey of bis(1-methyl-2-propan-2-ylbenzene);3-methyl-2-propan-2-ylfuran;3-methyl-4-propan-2-ylfuran;2-methyl-1-propan-2-ylisoquinolin-2-ium;2-methyl-3-propan-2-ylisoquinolin-2-ium;2-methyl-1-propan-2-ylnaphthalene;2-methyl-3-propan-2-ylnaphthalene;4-methyl-3-propan-2-yl-1,2,4-oxadiazol-4-ium;4-methyl-5-propan-2-yl-1,2,4-oxadiazol-4-ium;4-methyl-3-propan-2-yl-1,2-oxazole;4-methyl-5-propan-2-yl-1,2-oxazole;3-methyl-2-propan-2-yl-1,3-oxazol-3-ium;3-methyl-4-propan-2-yl-1,3-oxazol-3-ium;4-methyl-3-propan-2-ylpyridazine;4-methyl-5-propan-2-ylpyridazine;3-methyl-2-propan-2-ylpyridine;3-methyl-4-propan-2-ylpyridine;4-methyl-3-propan-2-ylpyridine;1-methyl-2-propan-2-ylpyridin-1-ium;5-methyl-4-propan-2-ylpyrimidine;4-methyl-3-propan-2-yl-1,2,4-thiadiazol-4-ium;4-methyl-5-propan-2-yl-1,2,4-thiadiazol-4-ium;4-methyl-3-propan-2-yl-1,2-thiazole;4-methyl-5-propan-2-yl-1,2-thiazole;3-methyl-2-propan-2-yl-1,3-thiazol-3-ium;3-methyl-4-propan-2-yl-1,3-thiazol-3-ium;3-methyl-2-propan-2-ylthiophene;3-methyl-4-propan-2-ylthiophene;5-methyl-4-propan-2-yltriazine?
The InChIKey is LJPYTRAIMNBMCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H16.2C13H16N.2C10H14.2C9H13N.C9H14N.C9H13N.3C8H12N2.2C8H12O.2C8H12S.C7H11N3.2C7H12NO.2C7H11NO.2C7H12NS.2C7H11NS.2C6H11N2O.2C6H11N2S/c1-10(2)14-9-13-7-5-4-6-12(13)8-11(14)3;1-10(2)14-11(3)8-9-12-6-4-5-7-13(12)14;1-10(2)13-8-11-6-4-5-7-12(11)9-14(13)3;1-10(2)13-12-7-5-4-6-11(12)8-9-14(13)3;2*1-8(2)10-7-5-4-6-9(10)3;1-7(2)9-4-5-10-6-8(9)3;1-7(2)9-6-10-5-4-8(9)3;1-8(2)9-6-4-5-7-10(9)3;1-7(2)9-8(3)5-4-6-10-9;1-6(2)8-7(3)4-9-5-10-8;1-6(2)8-5-10-9-4-7(8)3;1-6(2)8-7(3)4-5-9-10-8;1-6(2)8-5-9-4-7(8)3;1-6(2)8-7(3)4-5-9-8;1-6(2)8-5-9-4-7(8)3;1-6(2)8-7(3)4-5-9-8;1-5(2)7-6(3)4-8-10-9-7;1-6(2)7-4-9-5-8(7)3;1-6(2)7-8(3)4-5-9-7;1-5(2)7-6(3)4-9-8-7;1-5(2)7-6(3)4-8-9-7;1-6(2)7-4-9-5-8(7)3;1-6(2)7-8(3)4-5-9-7;1-5(2)7-6(3)4-9-8-7;1-5(2)7-6(3)4-8-9-7;1-5(2)6-7-9-4-8(6)3;1-5(2)6-8(3)4-7-9-6;1-5(2)6-7-9-4-8(6)3;1-5(2)6-8(3)4-7-9-6/h4*4-10H,1-3H3;2*4-8H,1-3H3;2*4-7H,1-3H3;4-8H,1-3H3;4-7H,1-3H3;3*4-6H,1-3H3;4*4-6H,1-3H3;4-5H,1-3H3;2*4-6H,1-3H3;2*4-5H,1-3H3;2*4-6H,1-3H3;6*4-5H,1-3H3/q;;2*+1;;;;;+1;;;;;;;;;;2*+1;;;2*+1;;;4*+1.
What are the key properties of bis(1-methyl-2-propan-2-ylbenzene);3-methyl-2-propan-2-ylfuran;3-methyl-4-propan-2-ylfuran;2-methyl-1-propan-2-ylisoquinolin-2-ium;2-methyl-3-propan-2-ylisoquinolin-2-ium;2-methyl-1-propan-2-ylnaphthalene;2-methyl-3-propan-2-ylnaphthalene;4-methyl-3-propan-2-yl-1,2,4-oxadiazol-4-ium;4-methyl-5-propan-2-yl-1,2,4-oxadiazol-4-ium;4-methyl-3-propan-2-yl-1,2-oxazole;4-methyl-5-propan-2-yl-1,2-oxazole;3-methyl-2-propan-2-yl-1,3-oxazol-3-ium;3-methyl-4-propan-2-yl-1,3-oxazol-3-ium;4-methyl-3-propan-2-ylpyridazine;4-methyl-5-propan-2-ylpyridazine;3-methyl-2-propan-2-ylpyridine;3-methyl-4-propan-2-ylpyridine;4-methyl-3-propan-2-ylpyridine;1-methyl-2-propan-2-ylpyridin-1-ium;5-methyl-4-propan-2-ylpyrimidine;4-methyl-3-propan-2-yl-1,2,4-thiadiazol-4-ium;4-methyl-5-propan-2-yl-1,2,4-thiadiazol-4-ium;4-methyl-3-propan-2-yl-1,2-thiazole;4-methyl-5-propan-2-yl-1,2-thiazole;3-methyl-2-propan-2-yl-1,3-thiazol-3-ium;3-methyl-4-propan-2-yl-1,3-thiazol-3-ium;3-methyl-2-propan-2-ylthiophene;3-methyl-4-propan-2-ylthiophene;5-methyl-4-propan-2-yltriazine?
bis(1-methyl-2-propan-2-ylbenzene);3-methyl-2-propan-2-ylfuran;3-methyl-4-propan-2-ylfuran;2-methyl-1-propan-2-ylisoquinolin-2-ium;2-methyl-3-propan-2-ylisoquinolin-2-ium;2-methyl-1-propan-2-ylnaphthalene;2-methyl-3-propan-2-ylnaphthalene;4-methyl-3-propan-2-yl-1,2,4-oxadiazol-4-ium;4-methyl-5-propan-2-yl-1,2,4-oxadiazol-4-ium;4-methyl-3-propan-2-yl-1,2-oxazole;4-methyl-5-propan-2-yl-1,2-oxazole;3-methyl-2-propan-2-yl-1,3-oxazol-3-ium;3-methyl-4-propan-2-yl-1,3-oxazol-3-ium;4-methyl-3-propan-2-ylpyridazine;4-methyl-5-propan-2-ylpyridazine;3-methyl-2-propan-2-ylpyridine;3-methyl-4-propan-2-ylpyridine;4-methyl-3-propan-2-ylpyridine;1-methyl-2-propan-2-ylpyridin-1-ium;5-methyl-4-propan-2-ylpyrimidine;4-methyl-3-propan-2-yl-1,2,4-thiadiazol-4-ium;4-methyl-5-propan-2-yl-1,2,4-thiadiazol-4-ium;4-methyl-3-propan-2-yl-1,2-thiazole;4-methyl-5-propan-2-yl-1,2-thiazole;3-methyl-2-propan-2-yl-1,3-thiazol-3-ium;3-methyl-4-propan-2-yl-1,3-thiazol-3-ium;3-methyl-2-propan-2-ylthiophene;3-methyl-4-propan-2-ylthiophene;5-methyl-4-propan-2-yltriazine has a molecular weight of 4236.54 g/mol, XLogP of 66.98, 30 rotatable bonds, 0 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-methyl-2-propan-2-ylbenzene);3-methyl-2-propan-2-ylfuran;3-methyl-4-propan-2-ylfuran;2-methyl-1-propan-2-ylisoquinolin-2-ium;2-methyl-3-propan-2-ylisoquinolin-2-ium;2-methyl-1-propan-2-ylnaphthalene;2-methyl-3-propan-2-ylnaphthalene;4-methyl-3-propan-2-yl-1,2,4-oxadiazol-4-ium;4-methyl-5-propan-2-yl-1,2,4-oxadiazol-4-ium;4-methyl-3-propan-2-yl-1,2-oxazole;4-methyl-5-propan-2-yl-1,2-oxazole;3-methyl-2-propan-2-yl-1,3-oxazol-3-ium;3-methyl-4-propan-2-yl-1,3-oxazol-3-ium;4-methyl-3-propan-2-ylpyridazine;4-methyl-5-propan-2-ylpyridazine;3-methyl-2-propan-2-ylpyridine;3-methyl-4-propan-2-ylpyridine;4-methyl-3-propan-2-ylpyridine;1-methyl-2-propan-2-ylpyridin-1-ium;5-methyl-4-propan-2-ylpyrimidine;4-methyl-3-propan-2-yl-1,2,4-thiadiazol-4-ium;4-methyl-5-propan-2-yl-1,2,4-thiadiazol-4-ium;4-methyl-3-propan-2-yl-1,2-thiazole;4-methyl-5-propan-2-yl-1,2-thiazole;3-methyl-2-propan-2-yl-1,3-thiazol-3-ium;3-methyl-4-propan-2-yl-1,3-thiazol-3-ium;3-methyl-2-propan-2-ylthiophene;3-methyl-4-propan-2-ylthiophene;5-methyl-4-propan-2-yltriazine is sourced from PubChem (CID 159597931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).