[(2S)-1-methoxy-3-methylbutan-2-yl]benzene;1-methoxy-4-[(1R)-2-methyl-1-phenylpropyl]benzene;1-methyl-4-[(1R)-2-methyl-1-phenylpropyl]benzene;[(2S)-3-methyl-2-phenylbutoxy]methylbenzene;1-[(2S)-3-methyl-2-phenylbutoxy]propan-2-one;3-methyl-4-phenyl-5-propan-2-yl-1,2-oxazole;1-methyl-5-phenyl-4-propan-2-ylpyrazole;1-(2-methylpropyl)-2-phenylbenzene;4-phenyl-5-propan-2-yl-1,3-oxazole;1-phenyl-2-propan-2-ylpentazol-2-ium;1-phenyl-5-propan-2-ylpyrazole;3-phenyl-2-propan-2-ylthiophene;1-phenyl-5-propan-2-yltriazole;3-phenyl-4-propan-2-yl-1,2,4-triazole;2-propan-2-yl-2,3-dihydro-1H-indene

C₂₀₀H₂₄₄N₁₇O₇S+ — CID 159821805

About [(2S)-1-methoxy-3-methylbutan-2-yl]benzene;1-methoxy-4-[(1R)-2-methyl-1-phenylpropyl]benzene;1-methyl-4-[(1R)-2-methyl-1-phenylpropyl]benzene;[(2S)-3-methyl-2-phenylbutoxy]methylbenzene;1-[(2S)-3-methyl-2-phenylbutoxy]propan-2-one;3-methyl-4-phenyl-5-propan-2-yl-1,2-oxazole;1-methyl-5-phenyl-4-propan-2-ylpyrazole;1-(2-methylpropyl)-2-phenylbenzene;4-phenyl-5-propan-2-yl-1,3-oxazole;1-phenyl-2-propan-2-ylpentazol-2-ium;1-phenyl-5-propan-2-ylpyrazole;3-phenyl-2-propan-2-ylthiophene;1-phenyl-5-propan-2-yltriazole;3-phenyl-4-propan-2-yl-1,2,4-triazole;2-propan-2-yl-2,3-dihydro-1H-indene

[(2S)-1-methoxy-3-methylbutan-2-yl]benzene;1-methoxy-4-[(1R)-2-methyl-1-phenylpropyl]benzene;1-methyl-4-[(1R)-2-methyl-1-phenylpropyl]benzene;[(2S)-3-methyl-2-phenylbutoxy]methylbenzene;1-[(2S)-3-methyl-2-phenylbutoxy]propan-2-one;3-methyl-4-phenyl-5-propan-2-yl-1,2-oxazole;1-methyl-5-phenyl-4-propan-2-ylpyrazole;1-(2-methylpropyl)-2-phenylbenzene;4-phenyl-5-propan-2-yl-1,3-oxazole;1-phenyl-2-propan-2-ylpentazol-2-ium;1-phenyl-5-propan-2-ylpyrazole;3-phenyl-2-propan-2-ylthiophene;1-phenyl-5-propan-2-yltriazole;3-phenyl-4-propan-2-yl-1,2,4-triazole;2-propan-2-yl-2,3-dihydro-1H-indene (PubChem CID 159821805) has the molecular formula C₂₀₀H₂₄₄N₁₇O₇S+ and a molecular weight of 3030.33 g/mol. Its IUPAC name is [(2S)-1-methoxy-3-methylbutan-2-yl]benzene;1-methoxy-4-[(1R)-2-methyl-1-phenylpropyl]benzene;1-methyl-4-[(1R)-2-methyl-1-phenylpropyl]benzene;[(2S)-3-methyl-2-phenylbutoxy]methylbenzene;1-[(2S)-3-methyl-2-phenylbutoxy]propan-2-one;3-methyl-4-phenyl-5-propan-2-yl-1,2-oxazole;1-methyl-5-phenyl-4-propan-2-ylpyrazole;1-(2-methylpropyl)-2-phenylbenzene;4-phenyl-5-propan-2-yl-1,3-oxazole;1-phenyl-2-propan-2-ylpentazol-2-ium;1-phenyl-5-propan-2-ylpyrazole;3-phenyl-2-propan-2-ylthiophene;1-phenyl-5-propan-2-yltriazole;3-phenyl-4-propan-2-yl-1,2,4-triazole;2-propan-2-yl-2,3-dihydro-1H-indene.

Molecular Properties

• Compound Name: [(2S)-1-methoxy-3-methylbutan-2-yl]benzene;1-methoxy-4-[(1R)-2-methyl-1-phenylpropyl]benzene;1-methyl-4-[(1R)-2-methyl-1-phenylpropyl]benzene;[(2S)-3-methyl-2-phenylbutoxy]methylbenzene;1-[(2S)-3-methyl-2-phenylbutoxy]propan-2-one;3-methyl-4-phenyl-5-propan-2-yl-1,2-oxazole;1-methyl-5-phenyl-4-propan-2-ylpyrazole;1-(2-methylpropyl)-2-phenylbenzene;4-phenyl-5-propan-2-yl-1,3-oxazole;1-phenyl-2-propan-2-ylpentazol-2-ium;1-phenyl-5-propan-2-ylpyrazole;3-phenyl-2-propan-2-ylthiophene;1-phenyl-5-propan-2-yltriazole;3-phenyl-4-propan-2-yl-1,2,4-triazole;2-propan-2-yl-2,3-dihydro-1H-indene
• PubChem CID: 159821805
• Molecular Formula: C₂₀₀H₂₄₄N₁₇O₇S+
• Molecular Weight: 3030.33 g/mol
• Exact Mass: 3027.90
• IUPAC Name: [(2S)-1-methoxy-3-methylbutan-2-yl]benzene;1-methoxy-4-[(1R)-2-methyl-1-phenylpropyl]benzene;1-methyl-4-[(1R)-2-methyl-1-phenylpropyl]benzene;[(2S)-3-methyl-2-phenylbutoxy]methylbenzene;1-[(2S)-3-methyl-2-phenylbutoxy]propan-2-one;3-methyl-4-phenyl-5-propan-2-yl-1,2-oxazole;1-methyl-5-phenyl-4-propan-2-ylpyrazole;1-(2-methylpropyl)-2-phenylbenzene;4-phenyl-5-propan-2-yl-1,3-oxazole;1-phenyl-2-propan-2-ylpentazol-2-ium;1-phenyl-5-propan-2-ylpyrazole;3-phenyl-2-propan-2-ylthiophene;1-phenyl-5-propan-2-yltriazole;3-phenyl-4-propan-2-yl-1,2,4-triazole;2-propan-2-yl-2,3-dihydro-1H-indene
• SMILES: CC(=O)COC[C@H](c1ccccc1)C(C)C.CC(C)C1Cc2ccccc2C1.CC(C)Cc1ccccc1-c1ccccc1.CC(C)[C@H](COCc1ccccc1)c1ccccc1.CC(C)[n+]1nnnn1-c1ccccc1.CC(C)c1ccnn1-c1ccccc1.CC(C)c1cnn(C)c1-c1ccccc1.CC(C)c1cnnn1-c1ccccc1.CC(C)c1ocnc1-c1ccccc1.CC(C)c1sccc1-c1ccccc1.CC(C)n1cnnc1-c1ccccc1.COC[C@H](c1ccccc1)C(C)C.COc1ccc([C@@H](c2ccccc2)C(C)C)cc1.Cc1ccc([C@@H](c2ccccc2)C(C)C)cc1.Cc1noc(C(C)C)c1-c1ccccc1
• InChI: InChI=1S/C18H22O.C17H20O.C17H20.C16H18.C14H20O2.C13H16N2.C13H15NO.C13H14S.C12H14N2.C12H13NO.C12H18O.C12H16.2C11H13N3.C9H12N5/c1-15(2)18(17-11-7-4-8-12-17)14-19-13-16-9-5-3-6-10-16;1-13(2)17(14-7-5-4-6-8-14)15-9-11-16(18-3)12-10-15;1-13(2)17(15-7-5-4-6-8-15)16-11-9-14(3)10-12-16;1-13(2)12-15-10-6-7-11-16(15)14-8-4-3-5-9-14;1-11(2)14(10-16-9-12(3)15)13-7-5-4-6-8-13;1-10(2)12-9-14-15(3)13(12)11-7-5-4-6-8-11;1-9(2)13-12(10(3)14-15-13)11-7-5-4-6-8-11;1-10(2)13-12(8-9-14-13)11-6-4-3-5-7-11;1-10(2)12-8-9-13-14(12)11-6-4-3-5-7-11;1-9(2)12-11(13-8-14-12)10-6-4-3-5-7-10;1-10(2)12(9-13-3)11-7-5-4-6-8-11;1-9(2)12-7-10-5-3-4-6-11(10)8-12;1-9(2)14-8-12-13-11(14)10-6-4-3-5-7-10;1-9(2)11-8-12-13-14(11)10-6-4-3-5-7-10;1-8(2)13-11-10-12-14(13)9-6-4-3-5-7-9/h3-12,15,18H,13-14H2,1-2H3;4-13,17H,1-3H3;4-13,17H,1-3H3;3-11,13H,12H2,1-2H3;4-8,11,14H,9-10H2,1-3H3;4-10H,1-3H3;4-9H,1-3H3;2*3-10H,1-2H3;3-9H,1-2H3;4-8,10,12H,9H2,1-3H3;3-6,9,12H,7-8H2,1-2H3;2*3-9H,1-2H3;3-8H,1-2H3/q;;;;;;;;;;;;;;+1/t18-;2*17-;;14-;;;;;;12-;;;;/m011.0.....0..../s1
• InChIKey: PVAPEAUJDRUFBI-VTKYWKSKSA-N
• XLogP: 51.05
• TPSA: 250.59 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 43
• Heavy Atoms: 225
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3030.33
LogP ≤ 5	51.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-methoxy-3-methylbutan-2-yl]benzene;1-methoxy-4-[(1R)-2-methyl-1-phenylpropyl]benzene;1-methyl-4-[(1R)-2-methyl-1-phenylpropyl]benzene;[(2S)-3-methyl-2-phenylbutoxy]methylbenzene;1-[(2S)-3-methyl-2-phenylbutoxy]propan-2-one;3-methyl-4-phenyl-5-propan-2-yl-1,2-oxazole;1-methyl-5-phenyl-4-propan-2-ylpyrazole;1-(2-methylpropyl)-2-phenylbenzene;4-phenyl-5-propan-2-yl-1,3-oxazole;1-phenyl-2-propan-2-ylpentazol-2-ium;1-phenyl-5-propan-2-ylpyrazole;3-phenyl-2-propan-2-ylthiophene;1-phenyl-5-propan-2-yltriazole;3-phenyl-4-propan-2-yl-1,2,4-triazole;2-propan-2-yl-2,3-dihydro-1H-indene?

The IUPAC name of [(2S)-1-methoxy-3-methylbutan-2-yl]benzene;1-methoxy-4-[(1R)-2-methyl-1-phenylpropyl]benzene;1-methyl-4-[(1R)-2-methyl-1-phenylpropyl]benzene;[(2S)-3-methyl-2-phenylbutoxy]methylbenzene;1-[(2S)-3-methyl-2-phenylbutoxy]propan-2-one;3-methyl-4-phenyl-5-propan-2-yl-1,2-oxazole;1-methyl-5-phenyl-4-propan-2-ylpyrazole;1-(2-methylpropyl)-2-phenylbenzene;4-phenyl-5-propan-2-yl-1,3-oxazole;1-phenyl-2-propan-2-ylpentazol-2-ium;1-phenyl-5-propan-2-ylpyrazole;3-phenyl-2-propan-2-ylthiophene;1-phenyl-5-propan-2-yltriazole;3-phenyl-4-propan-2-yl-1,2,4-triazole;2-propan-2-yl-2,3-dihydro-1H-indene (CID 159821805) is [(2S)-1-methoxy-3-methylbutan-2-yl]benzene;1-methoxy-4-[(1R)-2-methyl-1-phenylpropyl]benzene;1-methyl-4-[(1R)-2-methyl-1-phenylpropyl]benzene;[(2S)-3-methyl-2-phenylbutoxy]methylbenzene;1-[(2S)-3-methyl-2-phenylbutoxy]propan-2-one;3-methyl-4-phenyl-5-propan-2-yl-1,2-oxazole;1-methyl-5-phenyl-4-propan-2-ylpyrazole;1-(2-methylpropyl)-2-phenylbenzene;4-phenyl-5-propan-2-yl-1,3-oxazole;1-phenyl-2-propan-2-ylpentazol-2-ium;1-phenyl-5-propan-2-ylpyrazole;3-phenyl-2-propan-2-ylthiophene;1-phenyl-5-propan-2-yltriazole;3-phenyl-4-propan-2-yl-1,2,4-triazole;2-propan-2-yl-2,3-dihydro-1H-indene.

What is the SMILES notation for [(2S)-1-methoxy-3-methylbutan-2-yl]benzene;1-methoxy-4-[(1R)-2-methyl-1-phenylpropyl]benzene;1-methyl-4-[(1R)-2-methyl-1-phenylpropyl]benzene;[(2S)-3-methyl-2-phenylbutoxy]methylbenzene;1-[(2S)-3-methyl-2-phenylbutoxy]propan-2-one;3-methyl-4-phenyl-5-propan-2-yl-1,2-oxazole;1-methyl-5-phenyl-4-propan-2-ylpyrazole;1-(2-methylpropyl)-2-phenylbenzene;4-phenyl-5-propan-2-yl-1,3-oxazole;1-phenyl-2-propan-2-ylpentazol-2-ium;1-phenyl-5-propan-2-ylpyrazole;3-phenyl-2-propan-2-ylthiophene;1-phenyl-5-propan-2-yltriazole;3-phenyl-4-propan-2-yl-1,2,4-triazole;2-propan-2-yl-2,3-dihydro-1H-indene?

The canonical SMILES for [(2S)-1-methoxy-3-methylbutan-2-yl]benzene;1-methoxy-4-[(1R)-2-methyl-1-phenylpropyl]benzene;1-methyl-4-[(1R)-2-methyl-1-phenylpropyl]benzene;[(2S)-3-methyl-2-phenylbutoxy]methylbenzene;1-[(2S)-3-methyl-2-phenylbutoxy]propan-2-one;3-methyl-4-phenyl-5-propan-2-yl-1,2-oxazole;1-methyl-5-phenyl-4-propan-2-ylpyrazole;1-(2-methylpropyl)-2-phenylbenzene;4-phenyl-5-propan-2-yl-1,3-oxazole;1-phenyl-2-propan-2-ylpentazol-2-ium;1-phenyl-5-propan-2-ylpyrazole;3-phenyl-2-propan-2-ylthiophene;1-phenyl-5-propan-2-yltriazole;3-phenyl-4-propan-2-yl-1,2,4-triazole;2-propan-2-yl-2,3-dihydro-1H-indene is CC(=O)COC[C@H](c1ccccc1)C(C)C.CC(C)C1Cc2ccccc2C1.CC(C)Cc1ccccc1-c1ccccc1.CC(C)[C@H](COCc1ccccc1)c1ccccc1.CC(C)[n+]1nnnn1-c1ccccc1.CC(C)c1ccnn1-c1ccccc1.CC(C)c1cnn(C)c1-c1ccccc1.CC(C)c1cnnn1-c1ccccc1.CC(C)c1ocnc1-c1ccccc1.CC(C)c1sccc1-c1ccccc1.CC(C)n1cnnc1-c1ccccc1.COC[C@H](c1ccccc1)C(C)C.COc1ccc([C@@H](c2ccccc2)C(C)C)cc1.Cc1ccc([C@@H](c2ccccc2)C(C)C)cc1.Cc1noc(C(C)C)c1-c1ccccc1.

What is the InChIKey of [(2S)-1-methoxy-3-methylbutan-2-yl]benzene;1-methoxy-4-[(1R)-2-methyl-1-phenylpropyl]benzene;1-methyl-4-[(1R)-2-methyl-1-phenylpropyl]benzene;[(2S)-3-methyl-2-phenylbutoxy]methylbenzene;1-[(2S)-3-methyl-2-phenylbutoxy]propan-2-one;3-methyl-4-phenyl-5-propan-2-yl-1,2-oxazole;1-methyl-5-phenyl-4-propan-2-ylpyrazole;1-(2-methylpropyl)-2-phenylbenzene;4-phenyl-5-propan-2-yl-1,3-oxazole;1-phenyl-2-propan-2-ylpentazol-2-ium;1-phenyl-5-propan-2-ylpyrazole;3-phenyl-2-propan-2-ylthiophene;1-phenyl-5-propan-2-yltriazole;3-phenyl-4-propan-2-yl-1,2,4-triazole;2-propan-2-yl-2,3-dihydro-1H-indene?

The InChIKey is PVAPEAUJDRUFBI-VTKYWKSKSA-N. The full InChI is InChI=1S/C18H22O.C17H20O.C17H20.C16H18.C14H20O2.C13H16N2.C13H15NO.C13H14S.C12H14N2.C12H13NO.C12H18O.C12H16.2C11H13N3.C9H12N5/c1-15(2)18(17-11-7-4-8-12-17)14-19-13-16-9-5-3-6-10-16;1-13(2)17(14-7-5-4-6-8-14)15-9-11-16(18-3)12-10-15;1-13(2)17(15-7-5-4-6-8-15)16-11-9-14(3)10-12-16;1-13(2)12-15-10-6-7-11-16(15)14-8-4-3-5-9-14;1-11(2)14(10-16-9-12(3)15)13-7-5-4-6-8-13;1-10(2)12-9-14-15(3)13(12)11-7-5-4-6-8-11;1-9(2)13-12(10(3)14-15-13)11-7-5-4-6-8-11;1-10(2)13-12(8-9-14-13)11-6-4-3-5-7-11;1-10(2)12-8-9-13-14(12)11-6-4-3-5-7-11;1-9(2)12-11(13-8-14-12)10-6-4-3-5-7-10;1-10(2)12(9-13-3)11-7-5-4-6-8-11;1-9(2)12-7-10-5-3-4-6-11(10)8-12;1-9(2)14-8-12-13-11(14)10-6-4-3-5-7-10;1-9(2)11-8-12-13-14(11)10-6-4-3-5-7-10;1-8(2)13-11-10-12-14(13)9-6-4-3-5-7-9/h3-12,15,18H,13-14H2,1-2H3;4-13,17H,1-3H3;4-13,17H,1-3H3;3-11,13H,12H2,1-2H3;4-8,11,14H,9-10H2,1-3H3;4-10H,1-3H3;4-9H,1-3H3;2*3-10H,1-2H3;3-9H,1-2H3;4-8,10,12H,9H2,1-3H3;3-6,9,12H,7-8H2,1-2H3;2*3-9H,1-2H3;3-8H,1-2H3/q;;;;;;;;;;;;;;+1/t18-;2*17-;;14-;;;;;;12-;;;;/m011.0.....0..../s1.

What are the key properties of [(2S)-1-methoxy-3-methylbutan-2-yl]benzene;1-methoxy-4-[(1R)-2-methyl-1-phenylpropyl]benzene;1-methyl-4-[(1R)-2-methyl-1-phenylpropyl]benzene;[(2S)-3-methyl-2-phenylbutoxy]methylbenzene;1-[(2S)-3-methyl-2-phenylbutoxy]propan-2-one;3-methyl-4-phenyl-5-propan-2-yl-1,2-oxazole;1-methyl-5-phenyl-4-propan-2-ylpyrazole;1-(2-methylpropyl)-2-phenylbenzene;4-phenyl-5-propan-2-yl-1,3-oxazole;1-phenyl-2-propan-2-ylpentazol-2-ium;1-phenyl-5-propan-2-ylpyrazole;3-phenyl-2-propan-2-ylthiophene;1-phenyl-5-propan-2-yltriazole;3-phenyl-4-propan-2-yl-1,2,4-triazole;2-propan-2-yl-2,3-dihydro-1H-indene?

[(2S)-1-methoxy-3-methylbutan-2-yl]benzene;1-methoxy-4-[(1R)-2-methyl-1-phenylpropyl]benzene;1-methyl-4-[(1R)-2-methyl-1-phenylpropyl]benzene;[(2S)-3-methyl-2-phenylbutoxy]methylbenzene;1-[(2S)-3-methyl-2-phenylbutoxy]propan-2-one;3-methyl-4-phenyl-5-propan-2-yl-1,2-oxazole;1-methyl-5-phenyl-4-propan-2-ylpyrazole;1-(2-methylpropyl)-2-phenylbenzene;4-phenyl-5-propan-2-yl-1,3-oxazole;1-phenyl-2-propan-2-ylpentazol-2-ium;1-phenyl-5-propan-2-ylpyrazole;3-phenyl-2-propan-2-ylthiophene;1-phenyl-5-propan-2-yltriazole;3-phenyl-4-propan-2-yl-1,2,4-triazole;2-propan-2-yl-2,3-dihydro-1H-indene has a molecular weight of 3030.33 g/mol, XLogP of 51.05, 43 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-methoxy-3-methylbutan-2-yl]benzene;1-methoxy-4-[(1R)-2-methyl-1-phenylpropyl]benzene;1-methyl-4-[(1R)-2-methyl-1-phenylpropyl]benzene;[(2S)-3-methyl-2-phenylbutoxy]methylbenzene;1-[(2S)-3-methyl-2-phenylbutoxy]propan-2-one;3-methyl-4-phenyl-5-propan-2-yl-1,2-oxazole;1-methyl-5-phenyl-4-propan-2-ylpyrazole;1-(2-methylpropyl)-2-phenylbenzene;4-phenyl-5-propan-2-yl-1,3-oxazole;1-phenyl-2-propan-2-ylpentazol-2-ium;1-phenyl-5-propan-2-ylpyrazole;3-phenyl-2-propan-2-ylthiophene;1-phenyl-5-propan-2-yltriazole;3-phenyl-4-propan-2-yl-1,2,4-triazole;2-propan-2-yl-2,3-dihydro-1H-indene is sourced from PubChem (CID 159821805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159821805 — identifiers, structure, computed properties (public domain)

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