2,4,6-tris(dimethylamino)cyclohexane-1,3,5-triol;dihydrate;trihydrochloride

C12H34Cl3N3O5 — CID 173394267

IUPAC2,4,6-tris(dimethylamino)cyclohexane-1,3,5-triol;dihydrate;trihydrochloride
SMILESCN(C)C1C(O)C(N(C)C)C(O)C(N(C)C)C1O.Cl.Cl.Cl.O.O
InChIInChI=1S/C12H27N3O3.3ClH.2H2O/c1-13(2)7-10(16)8(14(3)4)12(18)9(11(7)17)15(5)6;;;;;/h7-12,16-18H,1-6H3;3*1H;2*1H2
InChIKeyWYPMUCVIAODNPB-UHFFFAOYSA-N
MW406.78 g/mol
LogP-2.51
Rot. Bonds3

About 2,4,6-tris(dimethylamino)cyclohexane-1,3,5-triol;dihydrate;trihydrochloride

2,4,6-tris(dimethylamino)cyclohexane-1,3,5-triol;dihydrate;trihydrochloride (PubChem CID 173394267) has the molecular formula C12H34Cl3N3O5 and a molecular weight of 406.78 g/mol. Its IUPAC name is 2,4,6-tris(dimethylamino)cyclohexane-1,3,5-triol;dihydrate;trihydrochloride.

Molecular Properties

Compound Name2,4,6-tris(dimethylamino)cyclohexane-1,3,5-triol;dihydrate;trihydrochloride
PubChem CID173394267
Molecular FormulaC12H34Cl3N3O5
Molecular Weight406.78 g/mol
Exact Mass405.16
IUPAC Name2,4,6-tris(dimethylamino)cyclohexane-1,3,5-triol;dihydrate;trihydrochloride
SMILESCN(C)C1C(O)C(N(C)C)C(O)C(N(C)C)C1O.Cl.Cl.Cl.O.O
InChIInChI=1S/C12H27N3O3.3ClH.2H2O/c1-13(2)7-10(16)8(14(3)4)12(18)9(11(7)17)15(5)6;;;;;/h7-12,16-18H,1-6H3;3*1H;2*1H2
InChIKeyWYPMUCVIAODNPB-UHFFFAOYSA-N
XLogP-2.51
TPSA133.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.78
LogP ≤ 5-2.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1,3,5-Trideoxy-1,3,5-tris(dimethylamino)-cis-inositol
CID 12132110
2,4,6-Tris(dimethylamino)cyclohexane-1,3,5-triol;trihydrochloride
CID 12132113
[2,4,6-Tris(dimethylamino)-3,5-dihydroxycyclohexyl] hydrogen sulfate
CID 54307035
2,4,6-Tris(dimethylamino)cyclohexane-1,3,5-triol;hydrochloride
CID 70382111
Trimethyl-[2,4,6-trihydroxy-3,5-bis(trimethylazaniumyl)cyclohexyl]azanium
CID 88622121
Butyl-(5-butylazanidyl-2,4-dihydroxycyclohexyl)azanide;bis(gold(1+))
CID 140717551
2-(Dimethylamino)cyclohexane-1,3,5-triol
CID 153735947
Trimethyl-(2,4,6-trihydroxycyclohexyl)azanium
CID 153735948
Trimethyl-[2,4,6-trihydroxy-3,5-bis(trimethylazaniumyl)cyclohexyl]azanium triiodide
CID 173404279
2,4-Bis(dimethylamino)cyclohexane-1,3-diol
CID 12732268
4-(Diethylamino)-2-(dimethylamino)cyclohexane-1,3-diol
CID 13633872
2-(Diethylamino)-4-(dimethylamino)cyclohexane-1,3-diol
CID 23263750

Frequently Asked Questions

What is the IUPAC name of 2,4,6-tris(dimethylamino)cyclohexane-1,3,5-triol;dihydrate;trihydrochloride?
The IUPAC name of 2,4,6-tris(dimethylamino)cyclohexane-1,3,5-triol;dihydrate;trihydrochloride (CID 173394267) is 2,4,6-tris(dimethylamino)cyclohexane-1,3,5-triol;dihydrate;trihydrochloride.
What is the SMILES notation for 2,4,6-tris(dimethylamino)cyclohexane-1,3,5-triol;dihydrate;trihydrochloride?
The canonical SMILES for 2,4,6-tris(dimethylamino)cyclohexane-1,3,5-triol;dihydrate;trihydrochloride is CN(C)C1C(O)C(N(C)C)C(O)C(N(C)C)C1O.Cl.Cl.Cl.O.O.
What is the InChIKey of 2,4,6-tris(dimethylamino)cyclohexane-1,3,5-triol;dihydrate;trihydrochloride?
The InChIKey is WYPMUCVIAODNPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N3O3.3ClH.2H2O/c1-13(2)7-10(16)8(14(3)4)12(18)9(11(7)17)15(5)6;;;;;/h7-12,16-18H,1-6H3;3*1H;2*1H2.
What are the key properties of 2,4,6-tris(dimethylamino)cyclohexane-1,3,5-triol;dihydrate;trihydrochloride?
2,4,6-tris(dimethylamino)cyclohexane-1,3,5-triol;dihydrate;trihydrochloride has a molecular weight of 406.78 g/mol, XLogP of -2.51, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tris(dimethylamino)cyclohexane-1,3,5-triol;dihydrate;trihydrochloride is sourced from PubChem (CID 173394267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).