amino-(1-hydroxypropyl)-dimethylazanium;4-methylbenzenesulfonate

C12H22N2O4S — CID 139767458

IUPACamino-(1-hydroxypropyl)-dimethylazanium;4-methylbenzenesulfonate
SMILESCCC(O)[N+](C)(C)N.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C7H8O3S.C5H15N2O/c1-6-2-4-7(5-3-6)11(8,9)10;1-4-5(8)7(2,3)6/h2-5H,1H3,(H,8,9,10);5,8H,4,6H2,1-3H3/q;+1/p-1
InChIKeyXXCKKYMBJJXZNE-UHFFFAOYSA-M
MW290.39 g/mol
LogP0.56
Rot. Bonds3

About amino-(1-hydroxypropyl)-dimethylazanium;4-methylbenzenesulfonate

amino-(1-hydroxypropyl)-dimethylazanium;4-methylbenzenesulfonate (PubChem CID 139767458) has the molecular formula C12H22N2O4S and a molecular weight of 290.39 g/mol. Its IUPAC name is amino-(1-hydroxypropyl)-dimethylazanium;4-methylbenzenesulfonate.

Molecular Properties

Compound Nameamino-(1-hydroxypropyl)-dimethylazanium;4-methylbenzenesulfonate
PubChem CID139767458
Molecular FormulaC12H22N2O4S
Molecular Weight290.39 g/mol
Exact Mass290.13
IUPAC Nameamino-(1-hydroxypropyl)-dimethylazanium;4-methylbenzenesulfonate
SMILESCCC(O)[N+](C)(C)N.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C7H8O3S.C5H15N2O/c1-6-2-4-7(5-3-6)11(8,9)10;1-4-5(8)7(2,3)6/h2-5H,1H3,(H,8,9,10);5,8H,4,6H2,1-3H3/q;+1/p-1
InChIKeyXXCKKYMBJJXZNE-UHFFFAOYSA-M
XLogP0.56
TPSA103.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-hydroxyethyl(trimethyl)azanium;4-methylbenzenesulfonate
CID 175547526
4-methylbenzenesulfonate;methyl(tripropyl)azanium
CID 71445519
antimony(3+);tris(4-methylbenzenesulfonate)
CID 86736930
tris(4-methylbenzenesulfonate);praseodymium(3+)
CID 102466575
magnesium bis(4-methylbenzenesulfonate)
CID 12011810
disodium;4-methylbenzenesulfonate;chloride
CID 140666429
iron(2+);bis(4-methylbenzenesulfonate);hexahydrate
CID 15911370
dimethylphosphanium;4-methylbenzenesulfonate
CID 157165393
sodium;deuterated water;4-methylbenzenesulfonate
CID 121303478
bis(benzyl(trimethyl)azanium);4-methylbenzenesulfonate;chloride
CID 156696891
6-[dimethyl(octadecyl)azaniumyl]hexyl-dimethyl-octadecylazanium;bis(4-methylbenzenesulfonate)
CID 21424511
4-methylbenzenesulfonate;2,2,2-trifluoroethanol
CID 131722453

Frequently Asked Questions

What is the IUPAC name of amino-(1-hydroxypropyl)-dimethylazanium;4-methylbenzenesulfonate?
The IUPAC name of amino-(1-hydroxypropyl)-dimethylazanium;4-methylbenzenesulfonate (CID 139767458) is amino-(1-hydroxypropyl)-dimethylazanium;4-methylbenzenesulfonate.
What is the SMILES notation for amino-(1-hydroxypropyl)-dimethylazanium;4-methylbenzenesulfonate?
The canonical SMILES for amino-(1-hydroxypropyl)-dimethylazanium;4-methylbenzenesulfonate is CCC(O)[N+](C)(C)N.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of amino-(1-hydroxypropyl)-dimethylazanium;4-methylbenzenesulfonate?
The InChIKey is XXCKKYMBJJXZNE-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H8O3S.C5H15N2O/c1-6-2-4-7(5-3-6)11(8,9)10;1-4-5(8)7(2,3)6/h2-5H,1H3,(H,8,9,10);5,8H,4,6H2,1-3H3/q;+1/p-1.
What are the key properties of amino-(1-hydroxypropyl)-dimethylazanium;4-methylbenzenesulfonate?
amino-(1-hydroxypropyl)-dimethylazanium;4-methylbenzenesulfonate has a molecular weight of 290.39 g/mol, XLogP of 0.56, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for amino-(1-hydroxypropyl)-dimethylazanium;4-methylbenzenesulfonate is sourced from PubChem (CID 139767458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).