4-methylbenzenesulfonate;trimethyl-[2-(methylcarbamoylamino)ethyl]azanium

C14H25N3O4S — CID 13379057

IUPAC4-methylbenzenesulfonate;trimethyl-[2-(methylcarbamoylamino)ethyl]azanium
SMILESCNC(=O)NCC[N+](C)(C)C.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C7H17N3O.C7H8O3S/c1-8-7(11)9-5-6-10(2,3)4;1-6-2-4-7(5-3-6)11(8,9)10/h5-6H2,1-4H3,(H-,8,9,11);2-5H,1H3,(H,8,9,10)
InChIKeyNTJUIEPKXMBBLZ-UHFFFAOYSA-N
MW331.44 g/mol
LogP0.52
Rot. Bonds4

About 4-methylbenzenesulfonate;trimethyl-[2-(methylcarbamoylamino)ethyl]azanium

4-methylbenzenesulfonate;trimethyl-[2-(methylcarbamoylamino)ethyl]azanium (PubChem CID 13379057) has the molecular formula C14H25N3O4S and a molecular weight of 331.44 g/mol. Its IUPAC name is 4-methylbenzenesulfonate;trimethyl-[2-(methylcarbamoylamino)ethyl]azanium.

Molecular Properties

Compound Name4-methylbenzenesulfonate;trimethyl-[2-(methylcarbamoylamino)ethyl]azanium
PubChem CID13379057
Molecular FormulaC14H25N3O4S
Molecular Weight331.44 g/mol
Exact Mass331.16
IUPAC Name4-methylbenzenesulfonate;trimethyl-[2-(methylcarbamoylamino)ethyl]azanium
SMILESCNC(=O)NCC[N+](C)(C)C.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C7H17N3O.C7H8O3S/c1-8-7(11)9-5-6-10(2,3)4;1-6-2-4-7(5-3-6)11(8,9)10/h5-6H2,1-4H3,(H-,8,9,11);2-5H,1H3,(H,8,9,10)
InChIKeyNTJUIEPKXMBBLZ-UHFFFAOYSA-N
XLogP0.52
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-(cyclohexylcarbamoylamino)ethyl-trimethylazanium;4-methylbenzenesulfonate
CID 13379059
trimethyl-[2-(methylcarbamoylamino)ethyl]azanium
CID 13379058
2-[[cyclohexyl(nitroso)carbamoyl]amino]ethyl-trimethylazanium;4-methylbenzenesulfonate
CID 13379066
4-methylbenzenesulfonate;methyl(tripropyl)azanium
CID 71445519
1-methyl-3-[2-(4-methylphenyl)ethyl]urea
CID 18334314
antimony(3+);tris(4-methylbenzenesulfonate)
CID 86736930
tris(4-methylbenzenesulfonate);praseodymium(3+)
CID 102466575
magnesium bis(4-methylbenzenesulfonate)
CID 12011810
4-carboxypent-3-enyl(trimethyl)azanium;4-methylbenzenesulfonate
CID 141312727
4-methylbenzenesulfonate;trimethyl(4-prop-2-enoyloxybutyl)azanium
CID 172711616
bis(4-methylbenzenesulfonate);trimethyl-[2-[4-[2-(trimethylazaniumyl)ethyl]piperazin-1-yl]ethyl]azanium
CID 135395378
1-hydroxyethyl(trimethyl)azanium;4-methylbenzenesulfonate
CID 175547526

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonate;trimethyl-[2-(methylcarbamoylamino)ethyl]azanium?
The IUPAC name of 4-methylbenzenesulfonate;trimethyl-[2-(methylcarbamoylamino)ethyl]azanium (CID 13379057) is 4-methylbenzenesulfonate;trimethyl-[2-(methylcarbamoylamino)ethyl]azanium.
What is the SMILES notation for 4-methylbenzenesulfonate;trimethyl-[2-(methylcarbamoylamino)ethyl]azanium?
The canonical SMILES for 4-methylbenzenesulfonate;trimethyl-[2-(methylcarbamoylamino)ethyl]azanium is CNC(=O)NCC[N+](C)(C)C.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 4-methylbenzenesulfonate;trimethyl-[2-(methylcarbamoylamino)ethyl]azanium?
The InChIKey is NTJUIEPKXMBBLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17N3O.C7H8O3S/c1-8-7(11)9-5-6-10(2,3)4;1-6-2-4-7(5-3-6)11(8,9)10/h5-6H2,1-4H3,(H-,8,9,11);2-5H,1H3,(H,8,9,10).
What are the key properties of 4-methylbenzenesulfonate;trimethyl-[2-(methylcarbamoylamino)ethyl]azanium?
4-methylbenzenesulfonate;trimethyl-[2-(methylcarbamoylamino)ethyl]azanium has a molecular weight of 331.44 g/mol, XLogP of 0.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonate;trimethyl-[2-(methylcarbamoylamino)ethyl]azanium is sourced from PubChem (CID 13379057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).