tris(carbon dioxide);cumene;2,3-dimethylbutan-1-amine;N-ethyl-4-methylpentan-1-amine;1-ethyl-3-propan-2-ylbenzene;1-ethyl-4-propan-2-ylbenzene;1-methoxy-3,5-dimethyl-2-propan-2-ylbenzene;3-methylbutan-1-amine;1-(3-methylbutyl)imidazole;2-methylhexane;1-(5-methylhexyl)imidazole;bis(2-methyloctane);1-(7-methyloctyl)imidazole;1-(4-methylpentyl)imidazole;1-methyl-3-propan-2-ylbenzene;3-methyl-2-propan-2-ylpyridine;2-methylpropylcyclopentane;2-(2-propan-2-ylphenyl)acetic acid;2-propan-2-ylpyridine;5-propan-2-ylpyridine-2-carboxamide;N,N,3-trimethylbutan-1-amine;1,3,5-trimethyl-2-propan-2-ylbenzene

C204H352N16O10 — CID 158329551

IUPACtris(carbon dioxide);cumene;2,3-dimethylbutan-1-amine;N-ethyl-4-methylpentan-1-amine;1-ethyl-3-propan-2-ylbenzene;1-ethyl-4-propan-2-ylbenzene;1-methoxy-3,5-dimethyl-2-propan-2-ylbenzene;3-methylbutan-1-amine;1-(3-methylbutyl)imidazole;2-methylhexane;1-(5-methylhexyl)imidazole;bis(2-methyloctane);1-(7-methyloctyl)imidazole;1-(4-methylpentyl)imidazole;1-methyl-3-propan-2-ylbenzene;3-methyl-2-propan-2-ylpyridine;2-methylpropylcyclopentane;2-(2-propan-2-ylphenyl)acetic acid;2-propan-2-ylpyridine;5-propan-2-ylpyridine-2-carboxamide;N,N,3-trimethylbutan-1-amine;1,3,5-trimethyl-2-propan-2-ylbenzene
SMILESCC(C)C(C)CN.CC(C)CC1CCCC1.CC(C)CCCCCCn1ccnc1.CC(C)CCCCn1ccnc1.CC(C)CCCn1ccnc1.CC(C)CCN.CC(C)CCN(C)C.CC(C)CCn1ccnc1.CC(C)c1ccc(C(N)=O)nc1.CC(C)c1ccccc1.CC(C)c1ccccc1CC(=O)O.CC(C)c1ccccn1.CCCCC(C)C.CCCCCCC(C)C.CCCCCCC(C)C.CCNCCCC(C)C.CCc1ccc(C(C)C)cc1.CCc1cccc(C(C)C)c1.COc1cc(C)cc(C)c1C(C)C.Cc1cc(C)c(C(C)C)c(C)c1.Cc1cccc(C(C)C)c1.Cc1cccnc1C(C)C.O=C=O.O=C=O.O=C=O
InChIInChI=1S/C12H22N2.C12H18O.C12H18.C11H14O2.2C11H16.C10H18N2.C10H14.C9H12N2O.C9H16N2.C9H13N.C9H18.C9H12.2C9H20.C8H14N2.C8H11N.C8H19N.C7H17N.C7H16.C6H15N.C5H13N.3CO2/c1-12(2)7-5-3-4-6-9-14-10-8-13-11-14;1-8(2)12-10(4)6-9(3)7-11(12)13-5;1-8(2)12-10(4)6-9(3)7-11(12)5;1-8(2)10-6-4-3-5-9(10)7-11(12)13;1-4-10-5-7-11(8-6-10)9(2)3;1-4-10-6-5-7-11(8-10)9(2)3;1-10(2)5-3-4-7-12-8-6-11-9-12;1-8(2)10-6-4-5-9(3)7-10;1-6(2)7-3-4-8(9(10)12)11-5-7;1-9(2)4-3-6-11-7-5-10-8-11;1-7(2)9-8(3)5-4-6-10-9;1-8(2)7-9-5-3-4-6-9;1-8(2)9-6-4-3-5-7-9;2*1-4-5-6-7-8-9(2)3;1-8(2)3-5-10-6-4-9-7-10;1-7(2)8-5-3-4-6-9-8;1-4-9-7-5-6-8(2)3;1-7(2)5-6-8(3)4;1-4-5-6-7(2)3;1-5(2)6(3)4-7;1-5(2)3-4-6;3*2-1-3/h8,10-12H,3-7,9H2,1-2H3;6-8H,1-5H3;6-8H,1-5H3;3-6,8H,7H2,1-2H3,(H,12,13);2*5-9H,4H2,1-3H3;6,8-10H,3-5,7H2,1-2H3;4-8H,1-3H3;3-6H,1-2H3,(H2,10,12);5,7-9H,3-4,6H2,1-2H3;4-7H,1-3H3;8-9H,3-7H2,1-2H3;3-8H,1-2H3;2*9H,4-8H2,1-3H3;4,6-8H,3,5H2,1-2H3;3-7H,1-2H3;8-9H,4-7H2,1-3H3;7H,5-6H2,1-4H3;7H,4-6H2,1-3H3;5-6H,4,7H2,1-3H3;5H,3-4,6H2,1-2H3;;;
InChIKeyGPVJXEVCIQXMAO-UHFFFAOYSA-N
MW3189.16 g/mol
LogP56.14
Rot. Bonds62

About tris(carbon dioxide);cumene;2,3-dimethylbutan-1-amine;N-ethyl-4-methylpentan-1-amine;1-ethyl-3-propan-2-ylbenzene;1-ethyl-4-propan-2-ylbenzene;1-methoxy-3,5-dimethyl-2-propan-2-ylbenzene;3-methylbutan-1-amine;1-(3-methylbutyl)imidazole;2-methylhexane;1-(5-methylhexyl)imidazole;bis(2-methyloctane);1-(7-methyloctyl)imidazole;1-(4-methylpentyl)imidazole;1-methyl-3-propan-2-ylbenzene;3-methyl-2-propan-2-ylpyridine;2-methylpropylcyclopentane;2-(2-propan-2-ylphenyl)acetic acid;2-propan-2-ylpyridine;5-propan-2-ylpyridine-2-carboxamide;N,N,3-trimethylbutan-1-amine;1,3,5-trimethyl-2-propan-2-ylbenzene

tris(carbon dioxide);cumene;2,3-dimethylbutan-1-amine;N-ethyl-4-methylpentan-1-amine;1-ethyl-3-propan-2-ylbenzene;1-ethyl-4-propan-2-ylbenzene;1-methoxy-3,5-dimethyl-2-propan-2-ylbenzene;3-methylbutan-1-amine;1-(3-methylbutyl)imidazole;2-methylhexane;1-(5-methylhexyl)imidazole;bis(2-methyloctane);1-(7-methyloctyl)imidazole;1-(4-methylpentyl)imidazole;1-methyl-3-propan-2-ylbenzene;3-methyl-2-propan-2-ylpyridine;2-methylpropylcyclopentane;2-(2-propan-2-ylphenyl)acetic acid;2-propan-2-ylpyridine;5-propan-2-ylpyridine-2-carboxamide;N,N,3-trimethylbutan-1-amine;1,3,5-trimethyl-2-propan-2-ylbenzene (PubChem CID 158329551) has the molecular formula C204H352N16O10 and a molecular weight of 3189.16 g/mol. Its IUPAC name is tris(carbon dioxide);cumene;2,3-dimethylbutan-1-amine;N-ethyl-4-methylpentan-1-amine;1-ethyl-3-propan-2-ylbenzene;1-ethyl-4-propan-2-ylbenzene;1-methoxy-3,5-dimethyl-2-propan-2-ylbenzene;3-methylbutan-1-amine;1-(3-methylbutyl)imidazole;2-methylhexane;1-(5-methylhexyl)imidazole;bis(2-methyloctane);1-(7-methyloctyl)imidazole;1-(4-methylpentyl)imidazole;1-methyl-3-propan-2-ylbenzene;3-methyl-2-propan-2-ylpyridine;2-methylpropylcyclopentane;2-(2-propan-2-ylphenyl)acetic acid;2-propan-2-ylpyridine;5-propan-2-ylpyridine-2-carboxamide;N,N,3-trimethylbutan-1-amine;1,3,5-trimethyl-2-propan-2-ylbenzene.

Molecular Properties

Compound Nametris(carbon dioxide);cumene;2,3-dimethylbutan-1-amine;N-ethyl-4-methylpentan-1-amine;1-ethyl-3-propan-2-ylbenzene;1-ethyl-4-propan-2-ylbenzene;1-methoxy-3,5-dimethyl-2-propan-2-ylbenzene;3-methylbutan-1-amine;1-(3-methylbutyl)imidazole;2-methylhexane;1-(5-methylhexyl)imidazole;bis(2-methyloctane);1-(7-methyloctyl)imidazole;1-(4-methylpentyl)imidazole;1-methyl-3-propan-2-ylbenzene;3-methyl-2-propan-2-ylpyridine;2-methylpropylcyclopentane;2-(2-propan-2-ylphenyl)acetic acid;2-propan-2-ylpyridine;5-propan-2-ylpyridine-2-carboxamide;N,N,3-trimethylbutan-1-amine;1,3,5-trimethyl-2-propan-2-ylbenzene
PubChem CID158329551
Molecular FormulaC204H352N16O10
Molecular Weight3189.16 g/mol
Exact Mass3186.75
IUPAC Nametris(carbon dioxide);cumene;2,3-dimethylbutan-1-amine;N-ethyl-4-methylpentan-1-amine;1-ethyl-3-propan-2-ylbenzene;1-ethyl-4-propan-2-ylbenzene;1-methoxy-3,5-dimethyl-2-propan-2-ylbenzene;3-methylbutan-1-amine;1-(3-methylbutyl)imidazole;2-methylhexane;1-(5-methylhexyl)imidazole;bis(2-methyloctane);1-(7-methyloctyl)imidazole;1-(4-methylpentyl)imidazole;1-methyl-3-propan-2-ylbenzene;3-methyl-2-propan-2-ylpyridine;2-methylpropylcyclopentane;2-(2-propan-2-ylphenyl)acetic acid;2-propan-2-ylpyridine;5-propan-2-ylpyridine-2-carboxamide;N,N,3-trimethylbutan-1-amine;1,3,5-trimethyl-2-propan-2-ylbenzene
SMILESCC(C)C(C)CN.CC(C)CC1CCCC1.CC(C)CCCCCCn1ccnc1.CC(C)CCCCn1ccnc1.CC(C)CCCn1ccnc1.CC(C)CCN.CC(C)CCN(C)C.CC(C)CCn1ccnc1.CC(C)c1ccc(C(N)=O)nc1.CC(C)c1ccccc1.CC(C)c1ccccc1CC(=O)O.CC(C)c1ccccn1.CCCCC(C)C.CCCCCCC(C)C.CCCCCCC(C)C.CCNCCCC(C)C.CCc1ccc(C(C)C)cc1.CCc1cccc(C(C)C)c1.COc1cc(C)cc(C)c1C(C)C.Cc1cc(C)c(C(C)C)c(C)c1.Cc1cccc(C(C)C)c1.Cc1cccnc1C(C)C.O=C=O.O=C=O.O=C=O
InChIInChI=1S/C12H22N2.C12H18O.C12H18.C11H14O2.2C11H16.C10H18N2.C10H14.C9H12N2O.C9H16N2.C9H13N.C9H18.C9H12.2C9H20.C8H14N2.C8H11N.C8H19N.C7H17N.C7H16.C6H15N.C5H13N.3CO2/c1-12(2)7-5-3-4-6-9-14-10-8-13-11-14;1-8(2)12-10(4)6-9(3)7-11(12)13-5;1-8(2)12-10(4)6-9(3)7-11(12)5;1-8(2)10-6-4-3-5-9(10)7-11(12)13;1-4-10-5-7-11(8-6-10)9(2)3;1-4-10-6-5-7-11(8-10)9(2)3;1-10(2)5-3-4-7-12-8-6-11-9-12;1-8(2)10-6-4-5-9(3)7-10;1-6(2)7-3-4-8(9(10)12)11-5-7;1-9(2)4-3-6-11-7-5-10-8-11;1-7(2)9-8(3)5-4-6-10-9;1-8(2)7-9-5-3-4-6-9;1-8(2)9-6-4-3-5-7-9;2*1-4-5-6-7-8-9(2)3;1-8(2)3-5-10-6-4-9-7-10;1-7(2)8-5-3-4-6-9-8;1-4-9-7-5-6-8(2)3;1-7(2)5-6-8(3)4;1-4-5-6-7(2)3;1-5(2)6(3)4-7;1-5(2)3-4-6;3*2-1-3/h8,10-12H,3-7,9H2,1-2H3;6-8H,1-5H3;6-8H,1-5H3;3-6,8H,7H2,1-2H3,(H,12,13);2*5-9H,4H2,1-3H3;6,8-10H,3-5,7H2,1-2H3;4-8H,1-3H3;3-6H,1-2H3,(H2,10,12);5,7-9H,3-4,6H2,1-2H3;4-7H,1-3H3;8-9H,3-7H2,1-2H3;3-8H,1-2H3;2*9H,4-8H2,1-3H3;4,6-8H,3,5H2,1-2H3;3-7H,1-2H3;8-9H,4-7H2,1-3H3;7H,5-6H2,1-4H3;7H,4-6H2,1-3H3;5-6H,4,7H2,1-3H3;5H,3-4,6H2,1-2H3;;;
InChIKeyGPVJXEVCIQXMAO-UHFFFAOYSA-N
XLogP56.14
TPSA369.30 Ų
H-Bond Donors5
H-Bond Acceptors24
Rotatable Bonds62
Heavy Atoms230
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003189.16
LogP ≤ 556.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze tris(carbon dioxide);cumene;2,3-dimethylbutan-1-amine;N-ethyl-4-methylpentan-1-amine;1-ethyl-3-propan-2-ylbenzene;1-ethyl-4-propan-2-ylbenzene;1-methoxy-3,5-dimethyl-2-propan-2-ylbenzene;3-methylbutan-1-amine;1-(3-methylbutyl)imidazole;2-methylhexane;1-(5-methylhexyl)imidazole;bis(2-methyloctane);1-(7-methyloctyl)imidazole;1-(4-methylpentyl)imidazole;1-methyl-3-propan-2-ylbenzene;3-methyl-2-propan-2-ylpyridine;2-methylpropylcyclopentane;2-(2-propan-2-ylphenyl)acetic acid;2-propan-2-ylpyridine;5-propan-2-ylpyridine-2-carboxamide;N,N,3-trimethylbutan-1-amine;1,3,5-trimethyl-2-propan-2-ylbenzene with MolForge

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Related Compounds

2-amino-N-cyclobutyl-4-[4-(hydroxymethyl)-2-methyl-6-(4,4,4-trifluorobutoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide;[4-(2-amino-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-3-methyl-5-(4,4,4-trifluorobutoxy)phenyl]methanol;N-cyclobutylimidazole-1-carboxamide;ethyl 4-(6-acetyl-2-amino-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl)-3-methyl-5-(4,4,4-trifluorobutoxy)benzoate
CID 158205472
6-[2-[2-(1,1-Difluoroethyl)phenyl]ethyl]imidazo[1,2-a]pyridine-5-carboxylic acid;6-[2-(4-ethyl-2-methoxyphenyl)ethyl]imidazo[1,2-a]pyridine-5-carboxylic acid;[6-[(2-fluoro-3-methylphenyl)methylamino]imidazo[1,2-a]pyridin-5-yl] formate;6-[2-(2-methoxy-4-methylphenyl)ethyl]imidazo[1,2-a]pyridine-5-carbonitrile;6-[2-(2-methoxy-4-methylphenyl)ethyl]imidazo[1,2-a]pyridine-5-carboxylic acid;6-[2-[4-methyl-3-(trifluoromethyl)phenyl]ethyl]imidazo[1,2-a]pyridine-5-carboxylic acid
CID 158445304
4-[6-(2-methoxyphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-N,2-dimethylbenzamide;4-[6-(2-methoxyphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid
CID 159642157
N-ethyl-4-[6-(2-methoxyphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzamide;4-[6-(2-methoxyphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid
CID 160039307
methane;1-(1-methylimidazol-4-yl)ethanamine;N-[(1R)-1-(1-methylimidazol-4-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide;N-[(1S)-1-(1-methylimidazol-4-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide;N-[1-(1-methylimidazol-4-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide;methyl thiohypofluorite;5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxylic acid
CID 161771994
3-[2-Cyano-5-[[7-[[4-[2-cyano-5-[[7-[2-cyano-4-[2-cyano-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidin-8-yl]-3-methylphenyl]-5-fluoro-2,3-dihydro-1-benzofuran-4-yl]methylamino]imidazo[1,2-c]pyrimidin-8-yl]phenyl]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-4-yl]methylamino]imidazo[1,2-c]pyrimidin-8-yl]benzoic acid
CID 166671656
1-(1-methylimidazol-4-yl)ethanamine;N-[(1R)-1-(1-methylimidazol-4-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide;N-[(1S)-1-(1-methylimidazol-4-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide;N-[1-(1-methylimidazol-4-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide;methyl thiohypofluorite;5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxylic acid
CID 167664899
methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[13-[2-[(2S)-1-[(2R)-2-phenyl-2-(pyridine-2-carbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
CID 67683220
N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[13-[2-[(2S)-1-[(2R)-2-phenyl-2-(pyridine-2-carbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]pyridine-2-carboxamide
CID 88359610
N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[13-[2-[(2S)-1-[(2R)-2-phenyl-2-(pyrimidine-4-carbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]pyrimidine-4-carboxamide
CID 88359767
methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[13-[2-[(2S)-1-[(2R)-2-phenyl-2-(pyrimidine-4-carbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
CID 89935159
N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[13-[2-[(2S)-1-[2-phenyl-2-(pyrimidine-4-carbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]pyrimidine-4-carboxamide
CID 118566010

Frequently Asked Questions

What is the IUPAC name of tris(carbon dioxide);cumene;2,3-dimethylbutan-1-amine;N-ethyl-4-methylpentan-1-amine;1-ethyl-3-propan-2-ylbenzene;1-ethyl-4-propan-2-ylbenzene;1-methoxy-3,5-dimethyl-2-propan-2-ylbenzene;3-methylbutan-1-amine;1-(3-methylbutyl)imidazole;2-methylhexane;1-(5-methylhexyl)imidazole;bis(2-methyloctane);1-(7-methyloctyl)imidazole;1-(4-methylpentyl)imidazole;1-methyl-3-propan-2-ylbenzene;3-methyl-2-propan-2-ylpyridine;2-methylpropylcyclopentane;2-(2-propan-2-ylphenyl)acetic acid;2-propan-2-ylpyridine;5-propan-2-ylpyridine-2-carboxamide;N,N,3-trimethylbutan-1-amine;1,3,5-trimethyl-2-propan-2-ylbenzene?
The IUPAC name of tris(carbon dioxide);cumene;2,3-dimethylbutan-1-amine;N-ethyl-4-methylpentan-1-amine;1-ethyl-3-propan-2-ylbenzene;1-ethyl-4-propan-2-ylbenzene;1-methoxy-3,5-dimethyl-2-propan-2-ylbenzene;3-methylbutan-1-amine;1-(3-methylbutyl)imidazole;2-methylhexane;1-(5-methylhexyl)imidazole;bis(2-methyloctane);1-(7-methyloctyl)imidazole;1-(4-methylpentyl)imidazole;1-methyl-3-propan-2-ylbenzene;3-methyl-2-propan-2-ylpyridine;2-methylpropylcyclopentane;2-(2-propan-2-ylphenyl)acetic acid;2-propan-2-ylpyridine;5-propan-2-ylpyridine-2-carboxamide;N,N,3-trimethylbutan-1-amine;1,3,5-trimethyl-2-propan-2-ylbenzene (CID 158329551) is tris(carbon dioxide);cumene;2,3-dimethylbutan-1-amine;N-ethyl-4-methylpentan-1-amine;1-ethyl-3-propan-2-ylbenzene;1-ethyl-4-propan-2-ylbenzene;1-methoxy-3,5-dimethyl-2-propan-2-ylbenzene;3-methylbutan-1-amine;1-(3-methylbutyl)imidazole;2-methylhexane;1-(5-methylhexyl)imidazole;bis(2-methyloctane);1-(7-methyloctyl)imidazole;1-(4-methylpentyl)imidazole;1-methyl-3-propan-2-ylbenzene;3-methyl-2-propan-2-ylpyridine;2-methylpropylcyclopentane;2-(2-propan-2-ylphenyl)acetic acid;2-propan-2-ylpyridine;5-propan-2-ylpyridine-2-carboxamide;N,N,3-trimethylbutan-1-amine;1,3,5-trimethyl-2-propan-2-ylbenzene.
What is the SMILES notation for tris(carbon dioxide);cumene;2,3-dimethylbutan-1-amine;N-ethyl-4-methylpentan-1-amine;1-ethyl-3-propan-2-ylbenzene;1-ethyl-4-propan-2-ylbenzene;1-methoxy-3,5-dimethyl-2-propan-2-ylbenzene;3-methylbutan-1-amine;1-(3-methylbutyl)imidazole;2-methylhexane;1-(5-methylhexyl)imidazole;bis(2-methyloctane);1-(7-methyloctyl)imidazole;1-(4-methylpentyl)imidazole;1-methyl-3-propan-2-ylbenzene;3-methyl-2-propan-2-ylpyridine;2-methylpropylcyclopentane;2-(2-propan-2-ylphenyl)acetic acid;2-propan-2-ylpyridine;5-propan-2-ylpyridine-2-carboxamide;N,N,3-trimethylbutan-1-amine;1,3,5-trimethyl-2-propan-2-ylbenzene?
The canonical SMILES for tris(carbon dioxide);cumene;2,3-dimethylbutan-1-amine;N-ethyl-4-methylpentan-1-amine;1-ethyl-3-propan-2-ylbenzene;1-ethyl-4-propan-2-ylbenzene;1-methoxy-3,5-dimethyl-2-propan-2-ylbenzene;3-methylbutan-1-amine;1-(3-methylbutyl)imidazole;2-methylhexane;1-(5-methylhexyl)imidazole;bis(2-methyloctane);1-(7-methyloctyl)imidazole;1-(4-methylpentyl)imidazole;1-methyl-3-propan-2-ylbenzene;3-methyl-2-propan-2-ylpyridine;2-methylpropylcyclopentane;2-(2-propan-2-ylphenyl)acetic acid;2-propan-2-ylpyridine;5-propan-2-ylpyridine-2-carboxamide;N,N,3-trimethylbutan-1-amine;1,3,5-trimethyl-2-propan-2-ylbenzene is CC(C)C(C)CN.CC(C)CC1CCCC1.CC(C)CCCCCCn1ccnc1.CC(C)CCCCn1ccnc1.CC(C)CCCn1ccnc1.CC(C)CCN.CC(C)CCN(C)C.CC(C)CCn1ccnc1.CC(C)c1ccc(C(N)=O)nc1.CC(C)c1ccccc1.CC(C)c1ccccc1CC(=O)O.CC(C)c1ccccn1.CCCCC(C)C.CCCCCCC(C)C.CCCCCCC(C)C.CCNCCCC(C)C.CCc1ccc(C(C)C)cc1.CCc1cccc(C(C)C)c1.COc1cc(C)cc(C)c1C(C)C.Cc1cc(C)c(C(C)C)c(C)c1.Cc1cccc(C(C)C)c1.Cc1cccnc1C(C)C.O=C=O.O=C=O.O=C=O.
What is the InChIKey of tris(carbon dioxide);cumene;2,3-dimethylbutan-1-amine;N-ethyl-4-methylpentan-1-amine;1-ethyl-3-propan-2-ylbenzene;1-ethyl-4-propan-2-ylbenzene;1-methoxy-3,5-dimethyl-2-propan-2-ylbenzene;3-methylbutan-1-amine;1-(3-methylbutyl)imidazole;2-methylhexane;1-(5-methylhexyl)imidazole;bis(2-methyloctane);1-(7-methyloctyl)imidazole;1-(4-methylpentyl)imidazole;1-methyl-3-propan-2-ylbenzene;3-methyl-2-propan-2-ylpyridine;2-methylpropylcyclopentane;2-(2-propan-2-ylphenyl)acetic acid;2-propan-2-ylpyridine;5-propan-2-ylpyridine-2-carboxamide;N,N,3-trimethylbutan-1-amine;1,3,5-trimethyl-2-propan-2-ylbenzene?
The InChIKey is GPVJXEVCIQXMAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2.C12H18O.C12H18.C11H14O2.2C11H16.C10H18N2.C10H14.C9H12N2O.C9H16N2.C9H13N.C9H18.C9H12.2C9H20.C8H14N2.C8H11N.C8H19N.C7H17N.C7H16.C6H15N.C5H13N.3CO2/c1-12(2)7-5-3-4-6-9-14-10-8-13-11-14;1-8(2)12-10(4)6-9(3)7-11(12)13-5;1-8(2)12-10(4)6-9(3)7-11(12)5;1-8(2)10-6-4-3-5-9(10)7-11(12)13;1-4-10-5-7-11(8-6-10)9(2)3;1-4-10-6-5-7-11(8-10)9(2)3;1-10(2)5-3-4-7-12-8-6-11-9-12;1-8(2)10-6-4-5-9(3)7-10;1-6(2)7-3-4-8(9(10)12)11-5-7;1-9(2)4-3-6-11-7-5-10-8-11;1-7(2)9-8(3)5-4-6-10-9;1-8(2)7-9-5-3-4-6-9;1-8(2)9-6-4-3-5-7-9;2*1-4-5-6-7-8-9(2)3;1-8(2)3-5-10-6-4-9-7-10;1-7(2)8-5-3-4-6-9-8;1-4-9-7-5-6-8(2)3;1-7(2)5-6-8(3)4;1-4-5-6-7(2)3;1-5(2)6(3)4-7;1-5(2)3-4-6;3*2-1-3/h8,10-12H,3-7,9H2,1-2H3;6-8H,1-5H3;6-8H,1-5H3;3-6,8H,7H2,1-2H3,(H,12,13);2*5-9H,4H2,1-3H3;6,8-10H,3-5,7H2,1-2H3;4-8H,1-3H3;3-6H,1-2H3,(H2,10,12);5,7-9H,3-4,6H2,1-2H3;4-7H,1-3H3;8-9H,3-7H2,1-2H3;3-8H,1-2H3;2*9H,4-8H2,1-3H3;4,6-8H,3,5H2,1-2H3;3-7H,1-2H3;8-9H,4-7H2,1-3H3;7H,5-6H2,1-4H3;7H,4-6H2,1-3H3;5-6H,4,7H2,1-3H3;5H,3-4,6H2,1-2H3;;;.
What are the key properties of tris(carbon dioxide);cumene;2,3-dimethylbutan-1-amine;N-ethyl-4-methylpentan-1-amine;1-ethyl-3-propan-2-ylbenzene;1-ethyl-4-propan-2-ylbenzene;1-methoxy-3,5-dimethyl-2-propan-2-ylbenzene;3-methylbutan-1-amine;1-(3-methylbutyl)imidazole;2-methylhexane;1-(5-methylhexyl)imidazole;bis(2-methyloctane);1-(7-methyloctyl)imidazole;1-(4-methylpentyl)imidazole;1-methyl-3-propan-2-ylbenzene;3-methyl-2-propan-2-ylpyridine;2-methylpropylcyclopentane;2-(2-propan-2-ylphenyl)acetic acid;2-propan-2-ylpyridine;5-propan-2-ylpyridine-2-carboxamide;N,N,3-trimethylbutan-1-amine;1,3,5-trimethyl-2-propan-2-ylbenzene?
tris(carbon dioxide);cumene;2,3-dimethylbutan-1-amine;N-ethyl-4-methylpentan-1-amine;1-ethyl-3-propan-2-ylbenzene;1-ethyl-4-propan-2-ylbenzene;1-methoxy-3,5-dimethyl-2-propan-2-ylbenzene;3-methylbutan-1-amine;1-(3-methylbutyl)imidazole;2-methylhexane;1-(5-methylhexyl)imidazole;bis(2-methyloctane);1-(7-methyloctyl)imidazole;1-(4-methylpentyl)imidazole;1-methyl-3-propan-2-ylbenzene;3-methyl-2-propan-2-ylpyridine;2-methylpropylcyclopentane;2-(2-propan-2-ylphenyl)acetic acid;2-propan-2-ylpyridine;5-propan-2-ylpyridine-2-carboxamide;N,N,3-trimethylbutan-1-amine;1,3,5-trimethyl-2-propan-2-ylbenzene has a molecular weight of 3189.16 g/mol, XLogP of 56.14, 62 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for tris(carbon dioxide);cumene;2,3-dimethylbutan-1-amine;N-ethyl-4-methylpentan-1-amine;1-ethyl-3-propan-2-ylbenzene;1-ethyl-4-propan-2-ylbenzene;1-methoxy-3,5-dimethyl-2-propan-2-ylbenzene;3-methylbutan-1-amine;1-(3-methylbutyl)imidazole;2-methylhexane;1-(5-methylhexyl)imidazole;bis(2-methyloctane);1-(7-methyloctyl)imidazole;1-(4-methylpentyl)imidazole;1-methyl-3-propan-2-ylbenzene;3-methyl-2-propan-2-ylpyridine;2-methylpropylcyclopentane;2-(2-propan-2-ylphenyl)acetic acid;2-propan-2-ylpyridine;5-propan-2-ylpyridine-2-carboxamide;N,N,3-trimethylbutan-1-amine;1,3,5-trimethyl-2-propan-2-ylbenzene is sourced from PubChem (CID 158329551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).