sodium;[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methanol;O-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methyl]hydroxylamine;1,1-diiodoethane;ethane;ethyl (1E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]ethanimidate;1-[3-ethyl-4-(hydroxymethyl)phenyl]ethanone;iodoethane;methanol;hypochlorite;hydroiodide

C75H106ClF9I4N3NaO9 — CID 172963261

IUPACsodium;[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methanol;O-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methyl]hydroxylamine;1,1-diiodoethane;ethane;ethyl (1E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]ethanimidate;1-[3-ethyl-4-(hydroxymethyl)phenyl]ethanone;iodoethane;methanol;hypochlorite;hydroiodide
SMILESCC.CC(I)I.CCI.CCO/C(C)=N/OCc1ccc(C2CCCCC2)c(C(F)(F)F)c1.CCc1cc(/C(C)=N/OCc2ccc(C3CCCCC3)c(C(F)(F)F)c2)ccc1CO.CCc1cc(C(C)=O)ccc1CO.CO.I.NOCc1ccc(C2CCCCC2)c(C(F)(F)F)c1.[Na+].[O-]Cl
InChIInChI=1S/C25H30F3NO2.C18H24F3NO2.C14H18F3NO.C11H14O2.C2H4I2.C2H5I.C2H6.CH4O.ClO.HI.Na/c1-3-19-14-21(10-11-22(19)15-30)17(2)29-31-16-18-9-12-23(20-7-5-4-6-8-20)24(13-18)25(26,27)28;1-3-23-13(2)22-24-12-14-9-10-16(15-7-5-4-6-8-15)17(11-14)18(19,20)21;15-14(16,17)13-8-10(9-19-18)6-7-12(13)11-4-2-1-3-5-11;1-3-9-6-10(8(2)13)4-5-11(9)7-12;1-2(3)4;1-2-3;3*1-2;;/h9-14,20,30H,3-8,15-16H2,1-2H3;9-11,15H,3-8,12H2,1-2H3;6-8,11H,1-5,9,18H2;4-6,12H,3,7H2,1-2H3;2H,1H3;2H2,1H3;1-2H3;2H,1H3;;1H;/q;;;;;;;;-1;;+1/b29-17+;22-13+;;;;;;;;;
InChIKeyVOKPNWFSKXSSCA-LVRQNYAISA-N
MW1930.73 g/mol
LogP19.88
Rot. Bonds18

About sodium;[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methanol;O-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methyl]hydroxylamine;1,1-diiodoethane;ethane;ethyl (1E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]ethanimidate;1-[3-ethyl-4-(hydroxymethyl)phenyl]ethanone;iodoethane;methanol;hypochlorite;hydroiodide

sodium;[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methanol;O-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methyl]hydroxylamine;1,1-diiodoethane;ethane;ethyl (1E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]ethanimidate;1-[3-ethyl-4-(hydroxymethyl)phenyl]ethanone;iodoethane;methanol;hypochlorite;hydroiodide (PubChem CID 172963261) has the molecular formula C75H106ClF9I4N3NaO9 and a molecular weight of 1930.73 g/mol. Its IUPAC name is sodium;[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methanol;O-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methyl]hydroxylamine;1,1-diiodoethane;ethane;ethyl (1E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]ethanimidate;1-[3-ethyl-4-(hydroxymethyl)phenyl]ethanone;iodoethane;methanol;hypochlorite;hydroiodide.

Molecular Properties

Compound Namesodium;[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methanol;O-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methyl]hydroxylamine;1,1-diiodoethane;ethane;ethyl (1E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]ethanimidate;1-[3-ethyl-4-(hydroxymethyl)phenyl]ethanone;iodoethane;methanol;hypochlorite;hydroiodide
PubChem CID172963261
Molecular FormulaC75H106ClF9I4N3NaO9
Molecular Weight1930.73 g/mol
Exact Mass1929.36
IUPAC Namesodium;[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methanol;O-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methyl]hydroxylamine;1,1-diiodoethane;ethane;ethyl (1E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]ethanimidate;1-[3-ethyl-4-(hydroxymethyl)phenyl]ethanone;iodoethane;methanol;hypochlorite;hydroiodide
SMILESCC.CC(I)I.CCI.CCO/C(C)=N/OCc1ccc(C2CCCCC2)c(C(F)(F)F)c1.CCc1cc(/C(C)=N/OCc2ccc(C3CCCCC3)c(C(F)(F)F)c2)ccc1CO.CCc1cc(C(C)=O)ccc1CO.CO.I.NOCc1ccc(C2CCCCC2)c(C(F)(F)F)c1.[Na+].[O-]Cl
InChIInChI=1S/C25H30F3NO2.C18H24F3NO2.C14H18F3NO.C11H14O2.C2H4I2.C2H5I.C2H6.CH4O.ClO.HI.Na/c1-3-19-14-21(10-11-22(19)15-30)17(2)29-31-16-18-9-12-23(20-7-5-4-6-8-20)24(13-18)25(26,27)28;1-3-23-13(2)22-24-12-14-9-10-16(15-7-5-4-6-8-15)17(11-14)18(19,20)21;15-14(16,17)13-8-10(9-19-18)6-7-12(13)11-4-2-1-3-5-11;1-3-9-6-10(8(2)13)4-5-11(9)7-12;1-2(3)4;1-2-3;3*1-2;;/h9-14,20,30H,3-8,15-16H2,1-2H3;9-11,15H,3-8,12H2,1-2H3;6-8,11H,1-5,9,18H2;4-6,12H,3,7H2,1-2H3;2H,1H3;2H2,1H3;1-2H3;2H,1H3;;1H;/q;;;;;;;;-1;;+1/b29-17+;22-13+;;;;;;;;;
InChIKeyVOKPNWFSKXSSCA-LVRQNYAISA-N
XLogP19.88
TPSA188.48 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001930.73
LogP ≤ 519.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze sodium;[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methanol;O-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methyl]hydroxylamine;1,1-diiodoethane;ethane;ethyl (1E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]ethanimidate;1-[3-ethyl-4-(hydroxymethyl)phenyl]ethanone;iodoethane;methanol;hypochlorite;hydroiodide with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methanol;O-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methyl]hydroxylamine;1,1-diiodoethane;ethane;ethyl (1E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]ethanimidate;1-[3-ethyl-4-(hydroxymethyl)phenyl]ethanone;iodoethane;methanol;hypochlorite;hydroiodide?
The IUPAC name of sodium;[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methanol;O-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methyl]hydroxylamine;1,1-diiodoethane;ethane;ethyl (1E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]ethanimidate;1-[3-ethyl-4-(hydroxymethyl)phenyl]ethanone;iodoethane;methanol;hypochlorite;hydroiodide (CID 172963261) is sodium;[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methanol;O-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methyl]hydroxylamine;1,1-diiodoethane;ethane;ethyl (1E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]ethanimidate;1-[3-ethyl-4-(hydroxymethyl)phenyl]ethanone;iodoethane;methanol;hypochlorite;hydroiodide.
What is the SMILES notation for sodium;[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methanol;O-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methyl]hydroxylamine;1,1-diiodoethane;ethane;ethyl (1E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]ethanimidate;1-[3-ethyl-4-(hydroxymethyl)phenyl]ethanone;iodoethane;methanol;hypochlorite;hydroiodide?
The canonical SMILES for sodium;[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methanol;O-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methyl]hydroxylamine;1,1-diiodoethane;ethane;ethyl (1E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]ethanimidate;1-[3-ethyl-4-(hydroxymethyl)phenyl]ethanone;iodoethane;methanol;hypochlorite;hydroiodide is CC.CC(I)I.CCI.CCO/C(C)=N/OCc1ccc(C2CCCCC2)c(C(F)(F)F)c1.CCc1cc(/C(C)=N/OCc2ccc(C3CCCCC3)c(C(F)(F)F)c2)ccc1CO.CCc1cc(C(C)=O)ccc1CO.CO.I.NOCc1ccc(C2CCCCC2)c(C(F)(F)F)c1.[Na+].[O-]Cl.
What is the InChIKey of sodium;[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methanol;O-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methyl]hydroxylamine;1,1-diiodoethane;ethane;ethyl (1E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]ethanimidate;1-[3-ethyl-4-(hydroxymethyl)phenyl]ethanone;iodoethane;methanol;hypochlorite;hydroiodide?
The InChIKey is VOKPNWFSKXSSCA-LVRQNYAISA-N. The full InChI is InChI=1S/C25H30F3NO2.C18H24F3NO2.C14H18F3NO.C11H14O2.C2H4I2.C2H5I.C2H6.CH4O.ClO.HI.Na/c1-3-19-14-21(10-11-22(19)15-30)17(2)29-31-16-18-9-12-23(20-7-5-4-6-8-20)24(13-18)25(26,27)28;1-3-23-13(2)22-24-12-14-9-10-16(15-7-5-4-6-8-15)17(11-14)18(19,20)21;15-14(16,17)13-8-10(9-19-18)6-7-12(13)11-4-2-1-3-5-11;1-3-9-6-10(8(2)13)4-5-11(9)7-12;1-2(3)4;1-2-3;3*1-2;;/h9-14,20,30H,3-8,15-16H2,1-2H3;9-11,15H,3-8,12H2,1-2H3;6-8,11H,1-5,9,18H2;4-6,12H,3,7H2,1-2H3;2H,1H3;2H2,1H3;1-2H3;2H,1H3;;1H;/q;;;;;;;;-1;;+1/b29-17+;22-13+;;;;;;;;;.
What are the key properties of sodium;[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methanol;O-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methyl]hydroxylamine;1,1-diiodoethane;ethane;ethyl (1E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]ethanimidate;1-[3-ethyl-4-(hydroxymethyl)phenyl]ethanone;iodoethane;methanol;hypochlorite;hydroiodide?
sodium;[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methanol;O-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methyl]hydroxylamine;1,1-diiodoethane;ethane;ethyl (1E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]ethanimidate;1-[3-ethyl-4-(hydroxymethyl)phenyl]ethanone;iodoethane;methanol;hypochlorite;hydroiodide has a molecular weight of 1930.73 g/mol, XLogP of 19.88, 18 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methanol;O-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methyl]hydroxylamine;1,1-diiodoethane;ethane;ethyl (1E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]ethanimidate;1-[3-ethyl-4-(hydroxymethyl)phenyl]ethanone;iodoethane;methanol;hypochlorite;hydroiodide is sourced from PubChem (CID 172963261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).