cyclohexylazanium;2,3,4,5-tetrahydroxy-6-phosphonatooxyhexanoate

C24H52N3O10P — CID 167996574

IUPACcyclohexylazanium;2,3,4,5-tetrahydroxy-6-phosphonatooxyhexanoate
SMILESO=C([O-])C(O)C(O)C(O)C(O)COP(=O)([O-])[O-].[NH3+]C1CCCCC1.[NH3+]C1CCCCC1.[NH3+]C1CCCCC1
InChIInChI=1S/3C6H13N.C6H13O10P/c3*7-6-4-2-1-3-5-6;7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h3*6H,1-5,7H2;2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)
InChIKeyLTDHTXLJGDNMPZ-UHFFFAOYSA-N
MW573.67 g/mol
LogP-4.29
Rot. Bonds7

About cyclohexylazanium;2,3,4,5-tetrahydroxy-6-phosphonatooxyhexanoate

cyclohexylazanium;2,3,4,5-tetrahydroxy-6-phosphonatooxyhexanoate (PubChem CID 167996574) has the molecular formula C24H52N3O10P and a molecular weight of 573.67 g/mol. Its IUPAC name is cyclohexylazanium;2,3,4,5-tetrahydroxy-6-phosphonatooxyhexanoate.

Molecular Properties

Compound Namecyclohexylazanium;2,3,4,5-tetrahydroxy-6-phosphonatooxyhexanoate
PubChem CID167996574
Molecular FormulaC24H52N3O10P
Molecular Weight573.67 g/mol
Exact Mass573.34
IUPAC Namecyclohexylazanium;2,3,4,5-tetrahydroxy-6-phosphonatooxyhexanoate
SMILESO=C([O-])C(O)C(O)C(O)C(O)COP(=O)([O-])[O-].[NH3+]C1CCCCC1.[NH3+]C1CCCCC1.[NH3+]C1CCCCC1
InChIInChI=1S/3C6H13N.C6H13O10P/c3*7-6-4-2-1-3-5-6;7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h3*6H,1-5,7H2;2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)
InChIKeyLTDHTXLJGDNMPZ-UHFFFAOYSA-N
XLogP-4.29
TPSA276.39 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.67
LogP ≤ 5-4.29
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclohexylazanium;2,3,4,5-tetrahydroxy-6-phosphonatooxyhexanoate?
The IUPAC name of cyclohexylazanium;2,3,4,5-tetrahydroxy-6-phosphonatooxyhexanoate (CID 167996574) is cyclohexylazanium;2,3,4,5-tetrahydroxy-6-phosphonatooxyhexanoate.
What is the SMILES notation for cyclohexylazanium;2,3,4,5-tetrahydroxy-6-phosphonatooxyhexanoate?
The canonical SMILES for cyclohexylazanium;2,3,4,5-tetrahydroxy-6-phosphonatooxyhexanoate is O=C([O-])C(O)C(O)C(O)C(O)COP(=O)([O-])[O-].[NH3+]C1CCCCC1.[NH3+]C1CCCCC1.[NH3+]C1CCCCC1.
What is the InChIKey of cyclohexylazanium;2,3,4,5-tetrahydroxy-6-phosphonatooxyhexanoate?
The InChIKey is LTDHTXLJGDNMPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C6H13N.C6H13O10P/c3*7-6-4-2-1-3-5-6;7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h3*6H,1-5,7H2;2-5,7-10H,1H2,(H,11,12)(H2,13,14,15).
What are the key properties of cyclohexylazanium;2,3,4,5-tetrahydroxy-6-phosphonatooxyhexanoate?
cyclohexylazanium;2,3,4,5-tetrahydroxy-6-phosphonatooxyhexanoate has a molecular weight of 573.67 g/mol, XLogP of -4.29, 7 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylazanium;2,3,4,5-tetrahydroxy-6-phosphonatooxyhexanoate is sourced from PubChem (CID 167996574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).