[2,4,6-tris(dimethylamino)-3,5-dihydroxycyclohexyl] hydrogen sulfate

C12H27N3O6S — CID 54307035

IUPAC[2,4,6-tris(dimethylamino)-3,5-dihydroxycyclohexyl] hydrogen sulfate
SMILESCN(C)C1C(O)C(N(C)C)C(OS(=O)(=O)O)C(N(C)C)C1O
InChIInChI=1S/C12H27N3O6S/c1-13(2)7-10(16)8(14(3)4)12(21-22(18,19)20)9(11(7)17)15(5)6/h7-12,16-17H,1-6H3,(H,18,19,20)
InChIKeySIGHAJWVQCUBCF-UHFFFAOYSA-N
MW341.43 g/mol
LogP-2.30
Rot. Bonds5

About [2,4,6-tris(dimethylamino)-3,5-dihydroxycyclohexyl] hydrogen sulfate

[2,4,6-tris(dimethylamino)-3,5-dihydroxycyclohexyl] hydrogen sulfate (PubChem CID 54307035) has the molecular formula C12H27N3O6S and a molecular weight of 341.43 g/mol. Its IUPAC name is [2,4,6-tris(dimethylamino)-3,5-dihydroxycyclohexyl] hydrogen sulfate.

Molecular Properties

Compound Name[2,4,6-tris(dimethylamino)-3,5-dihydroxycyclohexyl] hydrogen sulfate
PubChem CID54307035
Molecular FormulaC12H27N3O6S
Molecular Weight341.43 g/mol
Exact Mass341.16
IUPAC Name[2,4,6-tris(dimethylamino)-3,5-dihydroxycyclohexyl] hydrogen sulfate
SMILESCN(C)C1C(O)C(N(C)C)C(OS(=O)(=O)O)C(N(C)C)C1O
InChIInChI=1S/C12H27N3O6S/c1-13(2)7-10(16)8(14(3)4)12(21-22(18,19)20)9(11(7)17)15(5)6/h7-12,16-17H,1-6H3,(H,18,19,20)
InChIKeySIGHAJWVQCUBCF-UHFFFAOYSA-N
XLogP-2.30
TPSA113.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 5-2.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,4,6-tris(dimethylamino)-3,5-dihydroxycyclohexyl] hydrogen sulfate?
The IUPAC name of [2,4,6-tris(dimethylamino)-3,5-dihydroxycyclohexyl] hydrogen sulfate (CID 54307035) is [2,4,6-tris(dimethylamino)-3,5-dihydroxycyclohexyl] hydrogen sulfate.
What is the SMILES notation for [2,4,6-tris(dimethylamino)-3,5-dihydroxycyclohexyl] hydrogen sulfate?
The canonical SMILES for [2,4,6-tris(dimethylamino)-3,5-dihydroxycyclohexyl] hydrogen sulfate is CN(C)C1C(O)C(N(C)C)C(OS(=O)(=O)O)C(N(C)C)C1O.
What is the InChIKey of [2,4,6-tris(dimethylamino)-3,5-dihydroxycyclohexyl] hydrogen sulfate?
The InChIKey is SIGHAJWVQCUBCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N3O6S/c1-13(2)7-10(16)8(14(3)4)12(21-22(18,19)20)9(11(7)17)15(5)6/h7-12,16-17H,1-6H3,(H,18,19,20).
What are the key properties of [2,4,6-tris(dimethylamino)-3,5-dihydroxycyclohexyl] hydrogen sulfate?
[2,4,6-tris(dimethylamino)-3,5-dihydroxycyclohexyl] hydrogen sulfate has a molecular weight of 341.43 g/mol, XLogP of -2.30, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4,6-tris(dimethylamino)-3,5-dihydroxycyclohexyl] hydrogen sulfate is sourced from PubChem (CID 54307035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).