4-[[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)piperidin-2-ylidene]amino]butylazanium

C10H22N3O4+ — CID 135797423

IUPAC4-[[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)piperidin-2-ylidene]amino]butylazanium
SMILES[NH3+]CCCC/N=C1\N[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C10H21N3O4/c11-3-1-2-4-12-10-9(17)8(16)7(15)6(5-14)13-10/h6-9,14-17H,1-5,11H2,(H,12,13)/p+1/t6-,7-,8+,9+/m1/s1
InChIKeyZLLQXILWWIGNJJ-HXFLIBJXSA-O
MW248.30 g/mol
LogP-3.55
Rot. Bonds5

About 4-[[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)piperidin-2-ylidene]amino]butylazanium

4-[[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)piperidin-2-ylidene]amino]butylazanium (PubChem CID 135797423) has the molecular formula C10H22N3O4+ and a molecular weight of 248.30 g/mol. Its IUPAC name is 4-[[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)piperidin-2-ylidene]amino]butylazanium.

Molecular Properties

Compound Name4-[[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)piperidin-2-ylidene]amino]butylazanium
PubChem CID135797423
Molecular FormulaC10H22N3O4+
Molecular Weight248.30 g/mol
Exact Mass248.16
IUPAC Name4-[[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)piperidin-2-ylidene]amino]butylazanium
SMILES[NH3+]CCCC/N=C1\N[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C10H21N3O4/c11-3-1-2-4-12-10-9(17)8(16)7(15)6(5-14)13-10/h6-9,14-17H,1-5,11H2,(H,12,13)/p+1/t6-,7-,8+,9+/m1/s1
InChIKeyZLLQXILWWIGNJJ-HXFLIBJXSA-O
XLogP-3.55
TPSA132.95 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500248.30
LogP ≤ 5-3.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)piperidin-2-ylidene]amino]butylazanium with MolForge

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Related Compounds

(2R,3S,4S,5S)-2-(hydroxymethyl)-6-(2-phenylethylimino)piperidine-3,4,5-triol
CID 137007065
(4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)piperidin-2-one
CID 172642030
3,4,5-trihydroxy-6-(hydroxymethyl)piperidin-2-one
CID 5018466
(2S,5R)-2,5-bis(hydroxymethyl)pyrrolidine-3,4-diol
CID 59918213
2,5-bis(hydroxymethyl)pyrrolidine-3,4-diol;hydrochloride
CID 73001219
(2S,3S,4S,5R)-2-(2-hydroxyethyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol
CID 131170181
(4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)piperidin-2-one
CID 89395311
(5S,6R)-2-amino-6-(hydroxymethyl)-1,4,5,6-tetrahydropyrimidine-4,5-diol
CID 10329575
(2S,3S,4S,5S)-2-(hydroxymethyl)-5-undecylpyrrolidine-3,4-diol
CID 53316565
(2S,3R,4S,5R)-2-(hydroxymethyl)-5-methylpyrrolidine-3,4-diol
CID 21129912
(2R,4R)-2-(hydroxymethyl)-5-methylpyrrolidine-3,4-diol
CID 59658610
(2S,4R)-2-(hydroxymethyl)-5-methylpyrrolidine-3,4-diol
CID 89290989

Frequently Asked Questions

What is the IUPAC name of 4-[[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)piperidin-2-ylidene]amino]butylazanium?
The IUPAC name of 4-[[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)piperidin-2-ylidene]amino]butylazanium (CID 135797423) is 4-[[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)piperidin-2-ylidene]amino]butylazanium.
What is the SMILES notation for 4-[[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)piperidin-2-ylidene]amino]butylazanium?
The canonical SMILES for 4-[[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)piperidin-2-ylidene]amino]butylazanium is [NH3+]CCCC/N=C1\N[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of 4-[[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)piperidin-2-ylidene]amino]butylazanium?
The InChIKey is ZLLQXILWWIGNJJ-HXFLIBJXSA-O. The full InChI is InChI=1S/C10H21N3O4/c11-3-1-2-4-12-10-9(17)8(16)7(15)6(5-14)13-10/h6-9,14-17H,1-5,11H2,(H,12,13)/p+1/t6-,7-,8+,9+/m1/s1.
What are the key properties of 4-[[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)piperidin-2-ylidene]amino]butylazanium?
4-[[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)piperidin-2-ylidene]amino]butylazanium has a molecular weight of 248.30 g/mol, XLogP of -3.55, 5 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)piperidin-2-ylidene]amino]butylazanium is sourced from PubChem (CID 135797423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).