cumene;(4,4-dimethylpiperazin-4-ium-1-yl)-(3-propan-2-ylphenyl)methanone;1-methyl-2-propan-2-ylbenzene;methyl 3-propan-2-ylbenzoate;2-methyl-6-propan-2-ylpyridine;1-methylsulfanyl-3-propan-2-ylbenzene;1-methylsulfonyl-3-propan-2-ylbenzene;bis(1-(3-propan-2-ylphenyl)ethanone);2-propan-2-ylpyridine;3-propan-2-yl-5-(trifluoromethyl)pyridine

C123H167F3N5O7S2+ — CID 158419912

IUPACcumene;(4,4-dimethylpiperazin-4-ium-1-yl)-(3-propan-2-ylphenyl)methanone;1-methyl-2-propan-2-ylbenzene;methyl 3-propan-2-ylbenzoate;2-methyl-6-propan-2-ylpyridine;1-methylsulfanyl-3-propan-2-ylbenzene;1-methylsulfonyl-3-propan-2-ylbenzene;bis(1-(3-propan-2-ylphenyl)ethanone);2-propan-2-ylpyridine;3-propan-2-yl-5-(trifluoromethyl)pyridine
SMILESCC(=O)c1cccc(C(C)C)c1.CC(=O)c1cccc(C(C)C)c1.CC(C)c1cccc(C(=O)N2CC[N+](C)(C)CC2)c1.CC(C)c1cccc(S(C)(=O)=O)c1.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccn1.CC(C)c1cncc(C(F)(F)F)c1.COC(=O)c1cccc(C(C)C)c1.CSc1cccc(C(C)C)c1.Cc1cccc(C(C)C)n1.Cc1ccccc1C(C)C
InChIInChI=1S/C16H25N2O.C11H14O2.2C11H14O.C10H14O2S.C10H14S.C10H14.C9H10F3N.C9H13N.2C9H12.C8H11N/c1-13(2)14-6-5-7-15(12-14)16(19)17-8-10-18(3,4)11-9-17;1-8(2)9-5-4-6-10(7-9)11(12)13-3;2*1-8(2)10-5-4-6-11(7-10)9(3)12;1-8(2)9-5-4-6-10(7-9)13(3,11)12;1-8(2)9-5-4-6-10(7-9)11-3;1-8(2)10-7-5-4-6-9(10)3;1-6(2)7-3-8(5-13-4-7)9(10,11)12;1-7(2)9-6-4-5-8(3)10-9;2*1-8(2)9-6-4-3-5-7-9;1-7(2)8-5-3-4-6-9-8/h5-7,12-13H,8-11H2,1-4H3;4-8H,1-3H3;2*4-8H,1-3H3;4-8H,1-3H3;4-8H,1-3H3;4-8H,1-3H3;3-6H,1-2H3;4-7H,1-3H3;2*3-8H,1-2H3;3-7H,1-2H3/q+1;;;;;;;;;;;
InChIKeyHAJCGUBGLCKNMY-UHFFFAOYSA-N
MW1948.84 g/mol
LogP33.39
Rot. Bonds18

About cumene;(4,4-dimethylpiperazin-4-ium-1-yl)-(3-propan-2-ylphenyl)methanone;1-methyl-2-propan-2-ylbenzene;methyl 3-propan-2-ylbenzoate;2-methyl-6-propan-2-ylpyridine;1-methylsulfanyl-3-propan-2-ylbenzene;1-methylsulfonyl-3-propan-2-ylbenzene;bis(1-(3-propan-2-ylphenyl)ethanone);2-propan-2-ylpyridine;3-propan-2-yl-5-(trifluoromethyl)pyridine

cumene;(4,4-dimethylpiperazin-4-ium-1-yl)-(3-propan-2-ylphenyl)methanone;1-methyl-2-propan-2-ylbenzene;methyl 3-propan-2-ylbenzoate;2-methyl-6-propan-2-ylpyridine;1-methylsulfanyl-3-propan-2-ylbenzene;1-methylsulfonyl-3-propan-2-ylbenzene;bis(1-(3-propan-2-ylphenyl)ethanone);2-propan-2-ylpyridine;3-propan-2-yl-5-(trifluoromethyl)pyridine (PubChem CID 158419912) has the molecular formula C123H167F3N5O7S2+ and a molecular weight of 1948.84 g/mol. Its IUPAC name is cumene;(4,4-dimethylpiperazin-4-ium-1-yl)-(3-propan-2-ylphenyl)methanone;1-methyl-2-propan-2-ylbenzene;methyl 3-propan-2-ylbenzoate;2-methyl-6-propan-2-ylpyridine;1-methylsulfanyl-3-propan-2-ylbenzene;1-methylsulfonyl-3-propan-2-ylbenzene;bis(1-(3-propan-2-ylphenyl)ethanone);2-propan-2-ylpyridine;3-propan-2-yl-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Namecumene;(4,4-dimethylpiperazin-4-ium-1-yl)-(3-propan-2-ylphenyl)methanone;1-methyl-2-propan-2-ylbenzene;methyl 3-propan-2-ylbenzoate;2-methyl-6-propan-2-ylpyridine;1-methylsulfanyl-3-propan-2-ylbenzene;1-methylsulfonyl-3-propan-2-ylbenzene;bis(1-(3-propan-2-ylphenyl)ethanone);2-propan-2-ylpyridine;3-propan-2-yl-5-(trifluoromethyl)pyridine
PubChem CID158419912
Molecular FormulaC123H167F3N5O7S2+
Molecular Weight1948.84 g/mol
Exact Mass1947.23
IUPAC Namecumene;(4,4-dimethylpiperazin-4-ium-1-yl)-(3-propan-2-ylphenyl)methanone;1-methyl-2-propan-2-ylbenzene;methyl 3-propan-2-ylbenzoate;2-methyl-6-propan-2-ylpyridine;1-methylsulfanyl-3-propan-2-ylbenzene;1-methylsulfonyl-3-propan-2-ylbenzene;bis(1-(3-propan-2-ylphenyl)ethanone);2-propan-2-ylpyridine;3-propan-2-yl-5-(trifluoromethyl)pyridine
SMILESCC(=O)c1cccc(C(C)C)c1.CC(=O)c1cccc(C(C)C)c1.CC(C)c1cccc(C(=O)N2CC[N+](C)(C)CC2)c1.CC(C)c1cccc(S(C)(=O)=O)c1.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccn1.CC(C)c1cncc(C(F)(F)F)c1.COC(=O)c1cccc(C(C)C)c1.CSc1cccc(C(C)C)c1.Cc1cccc(C(C)C)n1.Cc1ccccc1C(C)C
InChIInChI=1S/C16H25N2O.C11H14O2.2C11H14O.C10H14O2S.C10H14S.C10H14.C9H10F3N.C9H13N.2C9H12.C8H11N/c1-13(2)14-6-5-7-15(12-14)16(19)17-8-10-18(3,4)11-9-17;1-8(2)9-5-4-6-10(7-9)11(12)13-3;2*1-8(2)10-5-4-6-11(7-10)9(3)12;1-8(2)9-5-4-6-10(7-9)13(3,11)12;1-8(2)9-5-4-6-10(7-9)11-3;1-8(2)10-7-5-4-6-9(10)3;1-6(2)7-3-8(5-13-4-7)9(10,11)12;1-7(2)9-6-4-5-8(3)10-9;2*1-8(2)9-6-4-3-5-7-9;1-7(2)8-5-3-4-6-9-8/h5-7,12-13H,8-11H2,1-4H3;4-8H,1-3H3;2*4-8H,1-3H3;4-8H,1-3H3;4-8H,1-3H3;4-8H,1-3H3;3-6H,1-2H3;4-7H,1-3H3;2*3-8H,1-2H3;3-7H,1-2H3/q+1;;;;;;;;;;;
InChIKeyHAJCGUBGLCKNMY-UHFFFAOYSA-N
XLogP33.39
TPSA153.56 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms140
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001948.84
LogP ≤ 533.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze cumene;(4,4-dimethylpiperazin-4-ium-1-yl)-(3-propan-2-ylphenyl)methanone;1-methyl-2-propan-2-ylbenzene;methyl 3-propan-2-ylbenzoate;2-methyl-6-propan-2-ylpyridine;1-methylsulfanyl-3-propan-2-ylbenzene;1-methylsulfonyl-3-propan-2-ylbenzene;bis(1-(3-propan-2-ylphenyl)ethanone);2-propan-2-ylpyridine;3-propan-2-yl-5-(trifluoromethyl)pyridine with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-[(E)-1-(4-methylsulfonylphenyl)-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]ethenyl]benzoate;4-[(E)-1-(4-methylsulfonylphenyl)-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]ethenyl]benzoic acid;2-[4-[(E)-1-(4-methylsulfonylphenyl)-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]ethenyl]phenyl]propan-2-ol;8-[3-[(Z)-2-(4-methylsulfonylphenyl)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]-6-propan-2-ylquinoline
CID 158732508
Cumene;(4,4-dimethylpiperazin-4-ium-1-yl)-(3-propan-2-ylphenyl)methanone;tetrakis(1-methyl-3-propan-2-ylbenzene);methyl 3-propan-2-ylbenzoate;2-methyl-6-propan-2-ylpyridine;3-methyl-5-propan-2-ylpyridine;1-methylsulfanyl-3-propan-2-ylbenzene;1-methylsulfonyl-3-propan-2-ylbenzene;bis(1-(3-propan-2-ylphenyl)ethanone);2-propan-2-ylpyridine;3-propan-2-ylpyridine;1-propan-2-yl-3-(trifluoromethoxy)benzene;1-propan-2-yl-2-(trifluoromethyl)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene
CID 160572865
Bis(4-tert-butylphenyl)methanone;bis(3,3-dimethylbutyl) benzene-1,4-dicarboxylate;bis(3,3-dimethylbutyl) naphthalene-2,6-dicarboxylate;9,10-bis(2,2-dimethylpropyl)anthracene;1-tert-butyl-4-[2-(4-tert-butylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzene;1-tert-butyl-4-(4-tert-butylphenyl)sulfonylbenzene;4-(2,2-dimethylpropyl)-2-[4-(2,2-dimethylpropyl)-2-pyridinyl]pyridine
CID 161514934

Frequently Asked Questions

What is the IUPAC name of cumene;(4,4-dimethylpiperazin-4-ium-1-yl)-(3-propan-2-ylphenyl)methanone;1-methyl-2-propan-2-ylbenzene;methyl 3-propan-2-ylbenzoate;2-methyl-6-propan-2-ylpyridine;1-methylsulfanyl-3-propan-2-ylbenzene;1-methylsulfonyl-3-propan-2-ylbenzene;bis(1-(3-propan-2-ylphenyl)ethanone);2-propan-2-ylpyridine;3-propan-2-yl-5-(trifluoromethyl)pyridine?
The IUPAC name of cumene;(4,4-dimethylpiperazin-4-ium-1-yl)-(3-propan-2-ylphenyl)methanone;1-methyl-2-propan-2-ylbenzene;methyl 3-propan-2-ylbenzoate;2-methyl-6-propan-2-ylpyridine;1-methylsulfanyl-3-propan-2-ylbenzene;1-methylsulfonyl-3-propan-2-ylbenzene;bis(1-(3-propan-2-ylphenyl)ethanone);2-propan-2-ylpyridine;3-propan-2-yl-5-(trifluoromethyl)pyridine (CID 158419912) is cumene;(4,4-dimethylpiperazin-4-ium-1-yl)-(3-propan-2-ylphenyl)methanone;1-methyl-2-propan-2-ylbenzene;methyl 3-propan-2-ylbenzoate;2-methyl-6-propan-2-ylpyridine;1-methylsulfanyl-3-propan-2-ylbenzene;1-methylsulfonyl-3-propan-2-ylbenzene;bis(1-(3-propan-2-ylphenyl)ethanone);2-propan-2-ylpyridine;3-propan-2-yl-5-(trifluoromethyl)pyridine.
What is the SMILES notation for cumene;(4,4-dimethylpiperazin-4-ium-1-yl)-(3-propan-2-ylphenyl)methanone;1-methyl-2-propan-2-ylbenzene;methyl 3-propan-2-ylbenzoate;2-methyl-6-propan-2-ylpyridine;1-methylsulfanyl-3-propan-2-ylbenzene;1-methylsulfonyl-3-propan-2-ylbenzene;bis(1-(3-propan-2-ylphenyl)ethanone);2-propan-2-ylpyridine;3-propan-2-yl-5-(trifluoromethyl)pyridine?
The canonical SMILES for cumene;(4,4-dimethylpiperazin-4-ium-1-yl)-(3-propan-2-ylphenyl)methanone;1-methyl-2-propan-2-ylbenzene;methyl 3-propan-2-ylbenzoate;2-methyl-6-propan-2-ylpyridine;1-methylsulfanyl-3-propan-2-ylbenzene;1-methylsulfonyl-3-propan-2-ylbenzene;bis(1-(3-propan-2-ylphenyl)ethanone);2-propan-2-ylpyridine;3-propan-2-yl-5-(trifluoromethyl)pyridine is CC(=O)c1cccc(C(C)C)c1.CC(=O)c1cccc(C(C)C)c1.CC(C)c1cccc(C(=O)N2CC[N+](C)(C)CC2)c1.CC(C)c1cccc(S(C)(=O)=O)c1.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccn1.CC(C)c1cncc(C(F)(F)F)c1.COC(=O)c1cccc(C(C)C)c1.CSc1cccc(C(C)C)c1.Cc1cccc(C(C)C)n1.Cc1ccccc1C(C)C.
What is the InChIKey of cumene;(4,4-dimethylpiperazin-4-ium-1-yl)-(3-propan-2-ylphenyl)methanone;1-methyl-2-propan-2-ylbenzene;methyl 3-propan-2-ylbenzoate;2-methyl-6-propan-2-ylpyridine;1-methylsulfanyl-3-propan-2-ylbenzene;1-methylsulfonyl-3-propan-2-ylbenzene;bis(1-(3-propan-2-ylphenyl)ethanone);2-propan-2-ylpyridine;3-propan-2-yl-5-(trifluoromethyl)pyridine?
The InChIKey is HAJCGUBGLCKNMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N2O.C11H14O2.2C11H14O.C10H14O2S.C10H14S.C10H14.C9H10F3N.C9H13N.2C9H12.C8H11N/c1-13(2)14-6-5-7-15(12-14)16(19)17-8-10-18(3,4)11-9-17;1-8(2)9-5-4-6-10(7-9)11(12)13-3;2*1-8(2)10-5-4-6-11(7-10)9(3)12;1-8(2)9-5-4-6-10(7-9)13(3,11)12;1-8(2)9-5-4-6-10(7-9)11-3;1-8(2)10-7-5-4-6-9(10)3;1-6(2)7-3-8(5-13-4-7)9(10,11)12;1-7(2)9-6-4-5-8(3)10-9;2*1-8(2)9-6-4-3-5-7-9;1-7(2)8-5-3-4-6-9-8/h5-7,12-13H,8-11H2,1-4H3;4-8H,1-3H3;2*4-8H,1-3H3;4-8H,1-3H3;4-8H,1-3H3;4-8H,1-3H3;3-6H,1-2H3;4-7H,1-3H3;2*3-8H,1-2H3;3-7H,1-2H3/q+1;;;;;;;;;;;.
What are the key properties of cumene;(4,4-dimethylpiperazin-4-ium-1-yl)-(3-propan-2-ylphenyl)methanone;1-methyl-2-propan-2-ylbenzene;methyl 3-propan-2-ylbenzoate;2-methyl-6-propan-2-ylpyridine;1-methylsulfanyl-3-propan-2-ylbenzene;1-methylsulfonyl-3-propan-2-ylbenzene;bis(1-(3-propan-2-ylphenyl)ethanone);2-propan-2-ylpyridine;3-propan-2-yl-5-(trifluoromethyl)pyridine?
cumene;(4,4-dimethylpiperazin-4-ium-1-yl)-(3-propan-2-ylphenyl)methanone;1-methyl-2-propan-2-ylbenzene;methyl 3-propan-2-ylbenzoate;2-methyl-6-propan-2-ylpyridine;1-methylsulfanyl-3-propan-2-ylbenzene;1-methylsulfonyl-3-propan-2-ylbenzene;bis(1-(3-propan-2-ylphenyl)ethanone);2-propan-2-ylpyridine;3-propan-2-yl-5-(trifluoromethyl)pyridine has a molecular weight of 1948.84 g/mol, XLogP of 33.39, 18 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for cumene;(4,4-dimethylpiperazin-4-ium-1-yl)-(3-propan-2-ylphenyl)methanone;1-methyl-2-propan-2-ylbenzene;methyl 3-propan-2-ylbenzoate;2-methyl-6-propan-2-ylpyridine;1-methylsulfanyl-3-propan-2-ylbenzene;1-methylsulfonyl-3-propan-2-ylbenzene;bis(1-(3-propan-2-ylphenyl)ethanone);2-propan-2-ylpyridine;3-propan-2-yl-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 158419912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).