disodium;2-[[(1R,2R)-2-[(2-oxido-3-phenylphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-phenylphenolate

C32H28N2Na2O2 — CID 102085812

IUPACdisodium;2-[[(1R,2R)-2-[(2-oxido-3-phenylphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-phenylphenolate
SMILES[Na+].[Na+].[O-]c1c(/C=N/[C@@H]2CCCC[C@H]2/N=C/c2cccc(-c3ccccc3)c2[O-])cccc1-c1ccccc1
InChIInChI=1S/C32H30N2O2.2Na/c35-31-25(15-9-17-27(31)23-11-3-1-4-12-23)21-33-29-19-7-8-20-30(29)34-22-26-16-10-18-28(32(26)36)24-13-5-2-6-14-24;;/h1-6,9-18,21-22,29-30,35-36H,7-8,19-20H2;;/q;2*+1/p-2/b33-21+,34-22+;;/t29-,30-;;/m1../s1
InChIKeyQMNJZXFZLOOKED-JQRPVDSNSA-L
MW518.57 g/mol
LogP0.03
Rot. Bonds6

About disodium;2-[[(1R,2R)-2-[(2-oxido-3-phenylphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-phenylphenolate

disodium;2-[[(1R,2R)-2-[(2-oxido-3-phenylphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-phenylphenolate (PubChem CID 102085812) has the molecular formula C32H28N2Na2O2 and a molecular weight of 518.57 g/mol. Its IUPAC name is disodium;2-[[(1R,2R)-2-[(2-oxido-3-phenylphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-phenylphenolate.

Molecular Properties

Compound Namedisodium;2-[[(1R,2R)-2-[(2-oxido-3-phenylphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-phenylphenolate
PubChem CID102085812
Molecular FormulaC32H28N2Na2O2
Molecular Weight518.57 g/mol
Exact Mass518.19
IUPAC Namedisodium;2-[[(1R,2R)-2-[(2-oxido-3-phenylphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-phenylphenolate
SMILES[Na+].[Na+].[O-]c1c(/C=N/[C@@H]2CCCC[C@H]2/N=C/c2cccc(-c3ccccc3)c2[O-])cccc1-c1ccccc1
InChIInChI=1S/C32H30N2O2.2Na/c35-31-25(15-9-17-27(31)23-11-3-1-4-12-23)21-33-29-19-7-8-20-30(29)34-22-26-16-10-18-28(32(26)36)24-13-5-2-6-14-24;;/h1-6,9-18,21-22,29-30,35-36H,7-8,19-20H2;;/q;2*+1/p-2/b33-21+,34-22+;;/t29-,30-;;/m1../s1
InChIKeyQMNJZXFZLOOKED-JQRPVDSNSA-L
XLogP0.03
TPSA70.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.57
LogP ≤ 50.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze disodium;2-[[(1R,2R)-2-[(2-oxido-3-phenylphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-phenylphenolate with MolForge

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Related Compounds

2-[[[(1S,2S)-2-[(2-hydroxy-3-phenylphenyl)methylideneamino]cyclohexyl]amino]methyl]-6-phenylphenol
CID 155247152
2-[[[(1R,2S)-2-[(2-hydroxy-3-phenylphenyl)methylideneamino]cyclohexyl]amino]methyl]-6-phenylphenol
CID 136715158
bis(3-[[(1S,2S)-2-[[3-oxido-4-(2-phenylnaphthalen-1-yl)naphthalen-2-yl]methylideneamino]cyclohexyl]iminomethyl]-1-(2-phenylnaphthalen-1-yl)naphthalen-2-olate);bis(oxygen(2-));bis(titanium(4+))
CID 16735960
1-(2-diphenylphosphanylphenyl)-N-[(1S,2S)-2-[(2-diphenylphosphanylphenyl)methylideneamino]cyclohexyl]methanimine
CID 11332064
2-[[2-[(2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;nickel
CID 135987838
copper;2-[[(1S,2S)-2-[(2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol
CID 135501676
1-(2-phosphanylphenyl)-N-[(1S,2S)-2-[(2-phosphanylphenyl)methylideneamino]cyclohexyl]methanimine
CID 135032202
4-tert-butyl-2-[[2-[(5-tert-butyl-2-hydroxy-3-phenylphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-phenylphenol
CID 137069260
1-(2-diphenylphosphanylphenyl)-N-[(1R,2R)-2-[(2-diphenylphosphanylphenyl)methylideneamino]cyclohexyl]methanimine;iron(2+);dichloride
CID 173187520
dicopper;potassium;bis(2-ethoxy-6-[[(1R,2R)-2-[(3-ethoxy-2-oxidophenyl)methylideneamino]cyclohexyl]iminomethyl]phenolate);methanol;bromide
CID 139197509
1-(2-methoxyphenyl)-N-[(1R,2R)-2-[(2-methoxyphenyl)methylideneamino]cyclohexyl]methanimine
CID 11268143
dichlororuthenium;1-(2-diphenylphosphanylphenyl)-N-[(1S,2S)-2-[(2-diphenylphosphanylphenyl)methylideneamino]cyclohexyl]methanimine
CID 11721979

Frequently Asked Questions

What is the IUPAC name of disodium;2-[[(1R,2R)-2-[(2-oxido-3-phenylphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-phenylphenolate?
The IUPAC name of disodium;2-[[(1R,2R)-2-[(2-oxido-3-phenylphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-phenylphenolate (CID 102085812) is disodium;2-[[(1R,2R)-2-[(2-oxido-3-phenylphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-phenylphenolate.
What is the SMILES notation for disodium;2-[[(1R,2R)-2-[(2-oxido-3-phenylphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-phenylphenolate?
The canonical SMILES for disodium;2-[[(1R,2R)-2-[(2-oxido-3-phenylphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-phenylphenolate is [Na+].[Na+].[O-]c1c(/C=N/[C@@H]2CCCC[C@H]2/N=C/c2cccc(-c3ccccc3)c2[O-])cccc1-c1ccccc1.
What is the InChIKey of disodium;2-[[(1R,2R)-2-[(2-oxido-3-phenylphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-phenylphenolate?
The InChIKey is QMNJZXFZLOOKED-JQRPVDSNSA-L. The full InChI is InChI=1S/C32H30N2O2.2Na/c35-31-25(15-9-17-27(31)23-11-3-1-4-12-23)21-33-29-19-7-8-20-30(29)34-22-26-16-10-18-28(32(26)36)24-13-5-2-6-14-24;;/h1-6,9-18,21-22,29-30,35-36H,7-8,19-20H2;;/q;2*+1/p-2/b33-21+,34-22+;;/t29-,30-;;/m1../s1.
What are the key properties of disodium;2-[[(1R,2R)-2-[(2-oxido-3-phenylphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-phenylphenolate?
disodium;2-[[(1R,2R)-2-[(2-oxido-3-phenylphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-phenylphenolate has a molecular weight of 518.57 g/mol, XLogP of 0.03, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-[[(1R,2R)-2-[(2-oxido-3-phenylphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-phenylphenolate is sourced from PubChem (CID 102085812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).