[5-(hexylamino)-4,6-dihydroxyoxan-2-yl]methyl hydrogen sulfate

C12H25NO7S — CID 59093023

IUPAC[5-(hexylamino)-4,6-dihydroxyoxan-2-yl]methyl hydrogen sulfate
SMILESCCCCCCNC1C(O)CC(COS(=O)(=O)O)OC1O
InChIInChI=1S/C12H25NO7S/c1-2-3-4-5-6-13-11-10(14)7-9(20-12(11)15)8-19-21(16,17)18/h9-15H,2-8H2,1H3,(H,16,17,18)
InChIKeyGAFCEIXZAGFHSQ-UHFFFAOYSA-N
MW327.40 g/mol
LogP-0.19
Rot. Bonds9

About [5-(hexylamino)-4,6-dihydroxyoxan-2-yl]methyl hydrogen sulfate

[5-(hexylamino)-4,6-dihydroxyoxan-2-yl]methyl hydrogen sulfate (PubChem CID 59093023) has the molecular formula C12H25NO7S and a molecular weight of 327.40 g/mol. Its IUPAC name is [5-(hexylamino)-4,6-dihydroxyoxan-2-yl]methyl hydrogen sulfate.

Molecular Properties

Compound Name[5-(hexylamino)-4,6-dihydroxyoxan-2-yl]methyl hydrogen sulfate
PubChem CID59093023
Molecular FormulaC12H25NO7S
Molecular Weight327.40 g/mol
Exact Mass327.14
IUPAC Name[5-(hexylamino)-4,6-dihydroxyoxan-2-yl]methyl hydrogen sulfate
SMILESCCCCCCNC1C(O)CC(COS(=O)(=O)O)OC1O
InChIInChI=1S/C12H25NO7S/c1-2-3-4-5-6-13-11-10(14)7-9(20-12(11)15)8-19-21(16,17)18/h9-15H,2-8H2,1H3,(H,16,17,18)
InChIKeyGAFCEIXZAGFHSQ-UHFFFAOYSA-N
XLogP-0.19
TPSA125.32 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 5-0.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [5-(hexylamino)-4,6-dihydroxyoxan-2-yl]methyl hydrogen sulfate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [5-(hexylamino)-4,6-dihydroxyoxan-2-yl]methyl hydrogen sulfate?
The IUPAC name of [5-(hexylamino)-4,6-dihydroxyoxan-2-yl]methyl hydrogen sulfate (CID 59093023) is [5-(hexylamino)-4,6-dihydroxyoxan-2-yl]methyl hydrogen sulfate.
What is the SMILES notation for [5-(hexylamino)-4,6-dihydroxyoxan-2-yl]methyl hydrogen sulfate?
The canonical SMILES for [5-(hexylamino)-4,6-dihydroxyoxan-2-yl]methyl hydrogen sulfate is CCCCCCNC1C(O)CC(COS(=O)(=O)O)OC1O.
What is the InChIKey of [5-(hexylamino)-4,6-dihydroxyoxan-2-yl]methyl hydrogen sulfate?
The InChIKey is GAFCEIXZAGFHSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO7S/c1-2-3-4-5-6-13-11-10(14)7-9(20-12(11)15)8-19-21(16,17)18/h9-15H,2-8H2,1H3,(H,16,17,18).
What are the key properties of [5-(hexylamino)-4,6-dihydroxyoxan-2-yl]methyl hydrogen sulfate?
[5-(hexylamino)-4,6-dihydroxyoxan-2-yl]methyl hydrogen sulfate has a molecular weight of 327.40 g/mol, XLogP of -0.19, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(hexylamino)-4,6-dihydroxyoxan-2-yl]methyl hydrogen sulfate is sourced from PubChem (CID 59093023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).