4-[C-[9-(2,4-dihydroxyphenyl)-9-hydroxyiminononyl]-N-hydroxycarbonimidoyl]benzene-1,3-diol

C22H28N2O6 — CID 5201949

IUPAC4-[C-[9-(2,4-dihydroxyphenyl)-9-hydroxyiminononyl]-N-hydroxycarbonimidoyl]benzene-1,3-diol
SMILESON=C(CCCCCCCCC(=NO)c1ccc(O)cc1O)c1ccc(O)cc1O
InChIInChI=1S/C22H28N2O6/c25-15-9-11-17(21(27)13-15)19(23-29)7-5-3-1-2-4-6-8-20(24-30)18-12-10-16(26)14-22(18)28/h9-14,25-30H,1-8H2
InChIKeyBQKWZFHJBPVDAI-UHFFFAOYSA-N
MW416.47 g/mol
LogP4.69
Rot. Bonds11

About 4-[C-[9-(2,4-dihydroxyphenyl)-9-hydroxyiminononyl]-N-hydroxycarbonimidoyl]benzene-1,3-diol

4-[C-[9-(2,4-dihydroxyphenyl)-9-hydroxyiminononyl]-N-hydroxycarbonimidoyl]benzene-1,3-diol (PubChem CID 5201949) has the molecular formula C22H28N2O6 and a molecular weight of 416.47 g/mol. Its IUPAC name is 4-[C-[9-(2,4-dihydroxyphenyl)-9-hydroxyiminononyl]-N-hydroxycarbonimidoyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[C-[9-(2,4-dihydroxyphenyl)-9-hydroxyiminononyl]-N-hydroxycarbonimidoyl]benzene-1,3-diol
PubChem CID5201949
Molecular FormulaC22H28N2O6
Molecular Weight416.47 g/mol
Exact Mass416.19
IUPAC Name4-[C-[9-(2,4-dihydroxyphenyl)-9-hydroxyiminononyl]-N-hydroxycarbonimidoyl]benzene-1,3-diol
SMILESON=C(CCCCCCCCC(=NO)c1ccc(O)cc1O)c1ccc(O)cc1O
InChIInChI=1S/C22H28N2O6/c25-15-9-11-17(21(27)13-15)19(23-29)7-5-3-1-2-4-6-8-20(24-30)18-12-10-16(26)14-22(18)28/h9-14,25-30H,1-8H2
InChIKeyBQKWZFHJBPVDAI-UHFFFAOYSA-N
XLogP4.69
TPSA146.10 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.47
LogP ≤ 54.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[C-[9-(2,4-dihydroxyphenyl)-9-hydroxyiminononyl]-N-hydroxycarbonimidoyl]benzene-1,3-diol?
The IUPAC name of 4-[C-[9-(2,4-dihydroxyphenyl)-9-hydroxyiminononyl]-N-hydroxycarbonimidoyl]benzene-1,3-diol (CID 5201949) is 4-[C-[9-(2,4-dihydroxyphenyl)-9-hydroxyiminononyl]-N-hydroxycarbonimidoyl]benzene-1,3-diol.
What is the SMILES notation for 4-[C-[9-(2,4-dihydroxyphenyl)-9-hydroxyiminononyl]-N-hydroxycarbonimidoyl]benzene-1,3-diol?
The canonical SMILES for 4-[C-[9-(2,4-dihydroxyphenyl)-9-hydroxyiminononyl]-N-hydroxycarbonimidoyl]benzene-1,3-diol is ON=C(CCCCCCCCC(=NO)c1ccc(O)cc1O)c1ccc(O)cc1O.
What is the InChIKey of 4-[C-[9-(2,4-dihydroxyphenyl)-9-hydroxyiminononyl]-N-hydroxycarbonimidoyl]benzene-1,3-diol?
The InChIKey is BQKWZFHJBPVDAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O6/c25-15-9-11-17(21(27)13-15)19(23-29)7-5-3-1-2-4-6-8-20(24-30)18-12-10-16(26)14-22(18)28/h9-14,25-30H,1-8H2.
What are the key properties of 4-[C-[9-(2,4-dihydroxyphenyl)-9-hydroxyiminononyl]-N-hydroxycarbonimidoyl]benzene-1,3-diol?
4-[C-[9-(2,4-dihydroxyphenyl)-9-hydroxyiminononyl]-N-hydroxycarbonimidoyl]benzene-1,3-diol has a molecular weight of 416.47 g/mol, XLogP of 4.69, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[C-[9-(2,4-dihydroxyphenyl)-9-hydroxyiminononyl]-N-hydroxycarbonimidoyl]benzene-1,3-diol is sourced from PubChem (CID 5201949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).