dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]-propan-2-ylazanium;4-methylbenzenesulfonate

C18H29NO5S — CID 139767856

IUPACdimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]-propan-2-ylazanium;4-methylbenzenesulfonate
SMILESC=C(C)C(=O)OCC[N+](C)(C)C(C)C.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C11H22NO2.C7H8O3S/c1-9(2)11(13)14-8-7-12(5,6)10(3)4;1-6-2-4-7(5-3-6)11(8,9)10/h10H,1,7-8H2,2-6H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyAGSBDSOCLVEXLA-UHFFFAOYSA-M
MW371.50 g/mol
LogP2.49
Rot. Bonds6

About dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]-propan-2-ylazanium;4-methylbenzenesulfonate

dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]-propan-2-ylazanium;4-methylbenzenesulfonate (PubChem CID 139767856) has the molecular formula C18H29NO5S and a molecular weight of 371.50 g/mol. Its IUPAC name is dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]-propan-2-ylazanium;4-methylbenzenesulfonate.

Molecular Properties

Compound Namedimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]-propan-2-ylazanium;4-methylbenzenesulfonate
PubChem CID139767856
Molecular FormulaC18H29NO5S
Molecular Weight371.50 g/mol
Exact Mass371.18
IUPAC Namedimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]-propan-2-ylazanium;4-methylbenzenesulfonate
SMILESC=C(C)C(=O)OCC[N+](C)(C)C(C)C.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C11H22NO2.C7H8O3S/c1-9(2)11(13)14-8-7-12(5,6)10(3)4;1-6-2-4-7(5-3-6)11(8,9)10/h10H,1,7-8H2,2-6H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyAGSBDSOCLVEXLA-UHFFFAOYSA-M
XLogP2.49
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.50
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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

benzenesulfonate;2-(2-methylprop-2-enoyloxy)ethylazanium
CID 88734016
10-(2-methylprop-2-enoyloxy)decyl 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoate
CID 150357429
2-[2-[2-[4-methyl-5-(4-methylphenyl)sulfonylpentoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 172829854
ethyl(trimethyl)azanium;(4-methylphenyl)sulfonyl 2-methylprop-2-enoate
CID 88828643
ethane;bis(ethyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium);toluene
CID 54340892
4-[methyl-(4-methylphenyl)sulfonylsulfamoyl]butyl 2-methylprop-2-enoate
CID 23554070
1-hydroxyethyl(trimethyl)azanium;4-methylbenzenesulfonate
CID 175547526
3-(2-methylprop-2-enoyloxy)propane-1-sulfonate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
CID 126739957
4-methylbenzenesulfonate;trimethyl(4-prop-2-enoyloxybutyl)azanium
CID 172711616
2-hexadecanoyloxyethyl(trimethyl)azanium;4-methylbenzenesulfonate
CID 110188153
2-(4-methylanilino)ethyl 2-methylprop-2-enoate
CID 59166790
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;toluene
CID 163489883

Frequently Asked Questions

What is the IUPAC name of dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]-propan-2-ylazanium;4-methylbenzenesulfonate?
The IUPAC name of dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]-propan-2-ylazanium;4-methylbenzenesulfonate (CID 139767856) is dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]-propan-2-ylazanium;4-methylbenzenesulfonate.
What is the SMILES notation for dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]-propan-2-ylazanium;4-methylbenzenesulfonate?
The canonical SMILES for dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]-propan-2-ylazanium;4-methylbenzenesulfonate is C=C(C)C(=O)OCC[N+](C)(C)C(C)C.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]-propan-2-ylazanium;4-methylbenzenesulfonate?
The InChIKey is AGSBDSOCLVEXLA-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H22NO2.C7H8O3S/c1-9(2)11(13)14-8-7-12(5,6)10(3)4;1-6-2-4-7(5-3-6)11(8,9)10/h10H,1,7-8H2,2-6H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]-propan-2-ylazanium;4-methylbenzenesulfonate?
dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]-propan-2-ylazanium;4-methylbenzenesulfonate has a molecular weight of 371.50 g/mol, XLogP of 2.49, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]-propan-2-ylazanium;4-methylbenzenesulfonate is sourced from PubChem (CID 139767856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).