bis([(1-cyclohexyl-1-hydroxypropan-2-yl)-methylamino]azanium);sulfate

C20H46N4O6S — CID 162394187

IUPACbis([(1-cyclohexyl-1-hydroxypropan-2-yl)-methylamino]azanium);sulfate
SMILESCC(C(O)C1CCCCC1)N(C)[NH3+].CC(C(O)C1CCCCC1)N(C)[NH3+].O=S(=O)([O-])[O-]
InChIInChI=1S/2C10H22N2O.H2O4S/c2*1-8(12(2)11)10(13)9-6-4-3-5-7-9;1-5(2,3)4/h2*8-10,13H,3-7,11H2,1-2H3;(H2,1,2,3,4)
InChIKeyJSTLMSNINMYZJM-UHFFFAOYSA-N
MW470.68 g/mol
LogP-0.53
Rot. Bonds6

About bis([(1-cyclohexyl-1-hydroxypropan-2-yl)-methylamino]azanium);sulfate

bis([(1-cyclohexyl-1-hydroxypropan-2-yl)-methylamino]azanium);sulfate (PubChem CID 162394187) has the molecular formula C20H46N4O6S and a molecular weight of 470.68 g/mol. Its IUPAC name is bis([(1-cyclohexyl-1-hydroxypropan-2-yl)-methylamino]azanium);sulfate.

Molecular Properties

Compound Namebis([(1-cyclohexyl-1-hydroxypropan-2-yl)-methylamino]azanium);sulfate
PubChem CID162394187
Molecular FormulaC20H46N4O6S
Molecular Weight470.68 g/mol
Exact Mass470.31
IUPAC Namebis([(1-cyclohexyl-1-hydroxypropan-2-yl)-methylamino]azanium);sulfate
SMILESCC(C(O)C1CCCCC1)N(C)[NH3+].CC(C(O)C1CCCCC1)N(C)[NH3+].O=S(=O)([O-])[O-]
InChIInChI=1S/2C10H22N2O.H2O4S/c2*1-8(12(2)11)10(13)9-6-4-3-5-7-9;1-5(2,3)4/h2*8-10,13H,3-7,11H2,1-2H3;(H2,1,2,3,4)
InChIKeyJSTLMSNINMYZJM-UHFFFAOYSA-N
XLogP-0.53
TPSA182.48 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.68
LogP ≤ 5-0.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-cyclohexyl-3-hydroxy-2-methylpropanal
CID 87862322
sodium cycloheptyl(hydroxy)methanesulfonate
CID 103574480
(2R,3R)-3-cyclohexyl-3-hydroxy-N,N,2-trimethylpropanamide
CID 14930114
1-cycloheptylpropane-1,2-diol
CID 103452573
[(1S)-1-cyclohexylethyl] hydrogen sulfate
CID 101191225
1-cyclohexyl-2-cyclopentylethane-1,2-diol
CID 103459295
3-cyclododecylbutan-2-ol
CID 10444334
(2S)-2-amino-1-cyclohexylpropan-1-ol;hydrochloride
CID 126622776
cyclohexyl(hydroxy)methanesulfonic acid
CID 24965327
lithium;2-cyclohexylpropanamide;hydride
CID 173193796
1-[[(1S)-1-cycloheptylethyl]amino]-3-(dimethylamino)propan-2-ol
CID 81393172
N-[(1R)-1-cycloheptylethyl]-1-ethylsulfonylpropan-2-amine
CID 104584284

Frequently Asked Questions

What is the IUPAC name of bis([(1-cyclohexyl-1-hydroxypropan-2-yl)-methylamino]azanium);sulfate?
The IUPAC name of bis([(1-cyclohexyl-1-hydroxypropan-2-yl)-methylamino]azanium);sulfate (CID 162394187) is bis([(1-cyclohexyl-1-hydroxypropan-2-yl)-methylamino]azanium);sulfate.
What is the SMILES notation for bis([(1-cyclohexyl-1-hydroxypropan-2-yl)-methylamino]azanium);sulfate?
The canonical SMILES for bis([(1-cyclohexyl-1-hydroxypropan-2-yl)-methylamino]azanium);sulfate is CC(C(O)C1CCCCC1)N(C)[NH3+].CC(C(O)C1CCCCC1)N(C)[NH3+].O=S(=O)([O-])[O-].
What is the InChIKey of bis([(1-cyclohexyl-1-hydroxypropan-2-yl)-methylamino]azanium);sulfate?
The InChIKey is JSTLMSNINMYZJM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H22N2O.H2O4S/c2*1-8(12(2)11)10(13)9-6-4-3-5-7-9;1-5(2,3)4/h2*8-10,13H,3-7,11H2,1-2H3;(H2,1,2,3,4).
What are the key properties of bis([(1-cyclohexyl-1-hydroxypropan-2-yl)-methylamino]azanium);sulfate?
bis([(1-cyclohexyl-1-hydroxypropan-2-yl)-methylamino]azanium);sulfate has a molecular weight of 470.68 g/mol, XLogP of -0.53, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis([(1-cyclohexyl-1-hydroxypropan-2-yl)-methylamino]azanium);sulfate is sourced from PubChem (CID 162394187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).