2,5-bis[(1,3-dihydroxy-2-methylpropan-2-yl)iminomethyl]benzene-1,4-diol

C16H24N2O6 — CID 136746748

IUPAC2,5-bis[(1,3-dihydroxy-2-methylpropan-2-yl)iminomethyl]benzene-1,4-diol
SMILESCC(CO)(CO)/N=C/c1cc(O)c(/C=N/C(C)(CO)CO)cc1O
InChIInChI=1S/C16H24N2O6/c1-15(7-19,8-20)17-5-11-3-14(24)12(4-13(11)23)6-18-16(2,9-21)10-22/h3-6,19-24H,7-10H2,1-2H3/b17-5+,18-6+
InChIKeyIIZLOLIXTJFBRG-QJZPKIEXSA-N
MW340.38 g/mol
LogP-0.58
Rot. Bonds8

About 2,5-bis[(1,3-dihydroxy-2-methylpropan-2-yl)iminomethyl]benzene-1,4-diol

2,5-bis[(1,3-dihydroxy-2-methylpropan-2-yl)iminomethyl]benzene-1,4-diol (PubChem CID 136746748) has the molecular formula C16H24N2O6 and a molecular weight of 340.38 g/mol. Its IUPAC name is 2,5-bis[(1,3-dihydroxy-2-methylpropan-2-yl)iminomethyl]benzene-1,4-diol.

Molecular Properties

Compound Name2,5-bis[(1,3-dihydroxy-2-methylpropan-2-yl)iminomethyl]benzene-1,4-diol
PubChem CID136746748
Molecular FormulaC16H24N2O6
Molecular Weight340.38 g/mol
Exact Mass340.16
IUPAC Name2,5-bis[(1,3-dihydroxy-2-methylpropan-2-yl)iminomethyl]benzene-1,4-diol
SMILESCC(CO)(CO)/N=C/c1cc(O)c(/C=N/C(C)(CO)CO)cc1O
InChIInChI=1S/C16H24N2O6/c1-15(7-19,8-20)17-5-11-3-14(24)12(4-13(11)23)6-18-16(2,9-21)10-22/h3-6,19-24H,7-10H2,1-2H3/b17-5+,18-6+
InChIKeyIIZLOLIXTJFBRG-QJZPKIEXSA-N
XLogP-0.58
TPSA146.10 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.38
LogP ≤ 5-0.58
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-hydroxyphenyl)methylideneamino]-2-methylpropane-1,3-diolate
CID 136744013
[3-acetyloxy-2-[(2-hydroxyphenyl)methylideneamino]-2-methylpropyl] acetate;2-amino-2-methylpropane-1,3-diol;2-hydroxybenzaldehyde;2-[(2-hydroxyphenyl)methylideneamino]-2-methylpropane-1,3-diol
CID 162022871
2-[[5-bromo-3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]iminomethyl]-2-hydroxyphenyl]methylideneamino]-2-(hydroxymethyl)propane-1,3-diol
CID 137270401
4-[3-[[3-[[5-(4-carboxyphenyl)-2-hydroxyphenyl]methylideneamino]-2,3-dimethylbutan-2-yl]iminomethyl]-4-hydroxyphenyl]benzoic acid
CID 136845825
2-(2-methylbutan-2-yliminomethyl)phenol
CID 153389272
3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]iminomethyl]-2-hydroxy-5-methylbenzaldehyde
CID 136669412
5-[2-(2,4,5-trihydroxyphenyl)ethenyl]benzene-1,2,4-triol
CID 71406984
2,4-ditert-butyl-6-[[(2R)-1-hydroxy-2-phenylpropan-2-yl]iminomethyl]phenol
CID 136693869
2-[(2-hydroxyphenyl)methylideneamino]-2-methylpropanal
CID 136613128
5-[(E)-[[2-methyl-1-[(2E)-2-[(2,4,5-trihydroxyphenyl)methylidene]hydrazinyl]prop-1-enyl]hydrazinylidene]methyl]benzene-1,2,4-triol
CID 166987229
2,3-bis[[2-hydroxy-4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]but-2-enedinitrile
CID 158026407
5-(dimethylamino)-2-[[1-[(2-hydroxyphenyl)methylideneamino]-2-methylpropan-2-yl]iminomethyl]phenol;5-(dimethylamino)-2-[[2-[(2-hydroxyphenyl)methylideneamino]-2-methylpropyl]iminomethyl]phenol;molecular iodine
CID 161425693

Frequently Asked Questions

What is the IUPAC name of 2,5-bis[(1,3-dihydroxy-2-methylpropan-2-yl)iminomethyl]benzene-1,4-diol?
The IUPAC name of 2,5-bis[(1,3-dihydroxy-2-methylpropan-2-yl)iminomethyl]benzene-1,4-diol (CID 136746748) is 2,5-bis[(1,3-dihydroxy-2-methylpropan-2-yl)iminomethyl]benzene-1,4-diol.
What is the SMILES notation for 2,5-bis[(1,3-dihydroxy-2-methylpropan-2-yl)iminomethyl]benzene-1,4-diol?
The canonical SMILES for 2,5-bis[(1,3-dihydroxy-2-methylpropan-2-yl)iminomethyl]benzene-1,4-diol is CC(CO)(CO)/N=C/c1cc(O)c(/C=N/C(C)(CO)CO)cc1O.
What is the InChIKey of 2,5-bis[(1,3-dihydroxy-2-methylpropan-2-yl)iminomethyl]benzene-1,4-diol?
The InChIKey is IIZLOLIXTJFBRG-QJZPKIEXSA-N. The full InChI is InChI=1S/C16H24N2O6/c1-15(7-19,8-20)17-5-11-3-14(24)12(4-13(11)23)6-18-16(2,9-21)10-22/h3-6,19-24H,7-10H2,1-2H3/b17-5+,18-6+.
What are the key properties of 2,5-bis[(1,3-dihydroxy-2-methylpropan-2-yl)iminomethyl]benzene-1,4-diol?
2,5-bis[(1,3-dihydroxy-2-methylpropan-2-yl)iminomethyl]benzene-1,4-diol has a molecular weight of 340.38 g/mol, XLogP of -0.58, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[(1,3-dihydroxy-2-methylpropan-2-yl)iminomethyl]benzene-1,4-diol is sourced from PubChem (CID 136746748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).