3-N-hydroxy-1-N-[(E)-[(3S,4R,5R)-3,4,5-trihydroxyhexylidene]amino]benzene-1,3-dicarboxamide

C14H19N3O6 — CID 44507599

IUPAC3-N-hydroxy-1-N-[(E)-[(3S,4R,5R)-3,4,5-trihydroxyhexylidene]amino]benzene-1,3-dicarboxamide
SMILESC[C@@H](O)[C@@H](O)[C@@H](O)C/C=N/NC(=O)c1cccc(C(=O)NO)c1
InChIInChI=1S/C14H19N3O6/c1-8(18)12(20)11(19)5-6-15-16-13(21)9-3-2-4-10(7-9)14(22)17-23/h2-4,6-8,11-12,18-20,23H,5H2,1H3,(H,16,21)(H,17,22)/b15-6+/t8-,11+,12-/m1/s1
InChIKeyTUAVPOIZYGWENH-JRODLJFFSA-N
MW325.32 g/mol
LogP-0.99
Rot. Bonds7

About 3-N-hydroxy-1-N-[(E)-[(3S,4R,5R)-3,4,5-trihydroxyhexylidene]amino]benzene-1,3-dicarboxamide

3-N-hydroxy-1-N-[(E)-[(3S,4R,5R)-3,4,5-trihydroxyhexylidene]amino]benzene-1,3-dicarboxamide (PubChem CID 44507599) has the molecular formula C14H19N3O6 and a molecular weight of 325.32 g/mol. Its IUPAC name is 3-N-hydroxy-1-N-[(E)-[(3S,4R,5R)-3,4,5-trihydroxyhexylidene]amino]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name3-N-hydroxy-1-N-[(E)-[(3S,4R,5R)-3,4,5-trihydroxyhexylidene]amino]benzene-1,3-dicarboxamide
PubChem CID44507599
Molecular FormulaC14H19N3O6
Molecular Weight325.32 g/mol
Exact Mass325.13
IUPAC Name3-N-hydroxy-1-N-[(E)-[(3S,4R,5R)-3,4,5-trihydroxyhexylidene]amino]benzene-1,3-dicarboxamide
SMILESC[C@@H](O)[C@@H](O)[C@@H](O)C/C=N/NC(=O)c1cccc(C(=O)NO)c1
InChIInChI=1S/C14H19N3O6/c1-8(18)12(20)11(19)5-6-15-16-13(21)9-3-2-4-10(7-9)14(22)17-23/h2-4,6-8,11-12,18-20,23H,5H2,1H3,(H,16,21)(H,17,22)/b15-6+/t8-,11+,12-/m1/s1
InChIKeyTUAVPOIZYGWENH-JRODLJFFSA-N
XLogP-0.99
TPSA151.48 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.32
LogP ≤ 5-0.99
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N'-[(1E)-2,3,4,5-tetrahydroxyhexylidene]benzohydrazide
CID 5970679
N-[(E)-[(2S,3S,4R,5S)-2,3,4,5,6-pentahydroxyhexylidene]amino]benzamide
CID 145985186
Arabinose-benzoylhydrazon
CID 129888589
N-[(E)-2,3,4,5,6-pentahydroxyhexylideneamino]benzamide
CID 5381368
N-[(E)-[(2Z)-2-(benzoylhydrazinylidene)-4,5,6-trihydroxyhexylidene]amino]benzamide
CID 9562629
N-[(E)-[(2S)-2,3-dihydroxypropylidene]amino]benzamide
CID 10584470
3-Deoxy-D-erythro-hexos-2-ulose-bis-benzoylhydrazone
CID 57369642
3-Deoxy-d-threo-hexos-2-ulose bis(benzoylhydrazone)
CID 129714171
3-Deoxy-l-erythro-hexos-2-ulose bis(benzoylhydrazone)
CID 129714187
3-Deoxy-l-threo-hexos-2-ulose bis(benzoylhydrazone)
CID 129714193
3-Deoxyglucosulose-benzoylhydrazone
CID 129720185
d-Glucose benzoyl-hydrazone
CID 129720602

Frequently Asked Questions

What is the IUPAC name of 3-N-hydroxy-1-N-[(E)-[(3S,4R,5R)-3,4,5-trihydroxyhexylidene]amino]benzene-1,3-dicarboxamide?
The IUPAC name of 3-N-hydroxy-1-N-[(E)-[(3S,4R,5R)-3,4,5-trihydroxyhexylidene]amino]benzene-1,3-dicarboxamide (CID 44507599) is 3-N-hydroxy-1-N-[(E)-[(3S,4R,5R)-3,4,5-trihydroxyhexylidene]amino]benzene-1,3-dicarboxamide.
What is the SMILES notation for 3-N-hydroxy-1-N-[(E)-[(3S,4R,5R)-3,4,5-trihydroxyhexylidene]amino]benzene-1,3-dicarboxamide?
The canonical SMILES for 3-N-hydroxy-1-N-[(E)-[(3S,4R,5R)-3,4,5-trihydroxyhexylidene]amino]benzene-1,3-dicarboxamide is C[C@@H](O)[C@@H](O)[C@@H](O)C/C=N/NC(=O)c1cccc(C(=O)NO)c1.
What is the InChIKey of 3-N-hydroxy-1-N-[(E)-[(3S,4R,5R)-3,4,5-trihydroxyhexylidene]amino]benzene-1,3-dicarboxamide?
The InChIKey is TUAVPOIZYGWENH-JRODLJFFSA-N. The full InChI is InChI=1S/C14H19N3O6/c1-8(18)12(20)11(19)5-6-15-16-13(21)9-3-2-4-10(7-9)14(22)17-23/h2-4,6-8,11-12,18-20,23H,5H2,1H3,(H,16,21)(H,17,22)/b15-6+/t8-,11+,12-/m1/s1.
What are the key properties of 3-N-hydroxy-1-N-[(E)-[(3S,4R,5R)-3,4,5-trihydroxyhexylidene]amino]benzene-1,3-dicarboxamide?
3-N-hydroxy-1-N-[(E)-[(3S,4R,5R)-3,4,5-trihydroxyhexylidene]amino]benzene-1,3-dicarboxamide has a molecular weight of 325.32 g/mol, XLogP of -0.99, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-hydroxy-1-N-[(E)-[(3S,4R,5R)-3,4,5-trihydroxyhexylidene]amino]benzene-1,3-dicarboxamide is sourced from PubChem (CID 44507599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).