N-[[2,3,5,6-tetrahydroxy-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]hexylidene]amino]benzamide

C21H32N2O11 — CID 4671007

IUPACN-[[2,3,5,6-tetrahydroxy-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]hexylidene]amino]benzamide
SMILESO=C(NN=CC(O)C(O)C(COCC1OC(CO)C(O)C(O)C1O)C(O)CO)c1ccccc1
InChIInChI=1S/C21H32N2O11/c24-7-14(27)12(9-33-10-16-19(30)20(31)18(29)15(8-25)34-16)17(28)13(26)6-22-23-21(32)11-4-2-1-3-5-11/h1-6,12-20,24-31H,7-10H2,(H,23,32)
InChIKeyIAGONXFYFRDTAZ-UHFFFAOYSA-N
MW488.49 g/mol
LogP-4.05
Rot. Bonds12

About N-[[2,3,5,6-tetrahydroxy-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]hexylidene]amino]benzamide

N-[[2,3,5,6-tetrahydroxy-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]hexylidene]amino]benzamide (PubChem CID 4671007) has the molecular formula C21H32N2O11 and a molecular weight of 488.49 g/mol. Its IUPAC name is N-[[2,3,5,6-tetrahydroxy-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]hexylidene]amino]benzamide.

Molecular Properties

Compound NameN-[[2,3,5,6-tetrahydroxy-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]hexylidene]amino]benzamide
PubChem CID4671007
Molecular FormulaC21H32N2O11
Molecular Weight488.49 g/mol
Exact Mass488.20
IUPAC NameN-[[2,3,5,6-tetrahydroxy-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]hexylidene]amino]benzamide
SMILESO=C(NN=CC(O)C(O)C(COCC1OC(CO)C(O)C(O)C1O)C(O)CO)c1ccccc1
InChIInChI=1S/C21H32N2O11/c24-7-14(27)12(9-33-10-16-19(30)20(31)18(29)15(8-25)34-16)17(28)13(26)6-22-23-21(32)11-4-2-1-3-5-11/h1-6,12-20,24-31H,7-10H2,(H,23,32)
InChIKeyIAGONXFYFRDTAZ-UHFFFAOYSA-N
XLogP-4.05
TPSA221.76 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500488.49
LogP ≤ 5-4.05
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'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
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
d-Glucose benzoyl-hydrazone
CID 129720602
d-Galactose 2-sulfanylbenzoylhydrazone
CID 129740820
d-Mannose 2-sulfanylbenzoylhydrazone
CID 129740861

Frequently Asked Questions

What is the IUPAC name of N-[[2,3,5,6-tetrahydroxy-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]hexylidene]amino]benzamide?
The IUPAC name of N-[[2,3,5,6-tetrahydroxy-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]hexylidene]amino]benzamide (CID 4671007) is N-[[2,3,5,6-tetrahydroxy-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]hexylidene]amino]benzamide.
What is the SMILES notation for N-[[2,3,5,6-tetrahydroxy-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]hexylidene]amino]benzamide?
The canonical SMILES for N-[[2,3,5,6-tetrahydroxy-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]hexylidene]amino]benzamide is O=C(NN=CC(O)C(O)C(COCC1OC(CO)C(O)C(O)C1O)C(O)CO)c1ccccc1.
What is the InChIKey of N-[[2,3,5,6-tetrahydroxy-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]hexylidene]amino]benzamide?
The InChIKey is IAGONXFYFRDTAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O11/c24-7-14(27)12(9-33-10-16-19(30)20(31)18(29)15(8-25)34-16)17(28)13(26)6-22-23-21(32)11-4-2-1-3-5-11/h1-6,12-20,24-31H,7-10H2,(H,23,32).
What are the key properties of N-[[2,3,5,6-tetrahydroxy-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]hexylidene]amino]benzamide?
N-[[2,3,5,6-tetrahydroxy-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]hexylidene]amino]benzamide has a molecular weight of 488.49 g/mol, XLogP of -4.05, 12 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2,3,5,6-tetrahydroxy-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]hexylidene]amino]benzamide is sourced from PubChem (CID 4671007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).