4-carboxypent-3-enyl(trimethyl)azanium;4-methylbenzenesulfonate

C16H25NO5S — CID 141312727

IUPAC4-carboxypent-3-enyl(trimethyl)azanium;4-methylbenzenesulfonate
SMILESCC(=CCC[N+](C)(C)C)C(=O)O.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C9H17NO2.C7H8O3S/c1-8(9(11)12)6-5-7-10(2,3)4;1-6-2-4-7(5-3-6)11(8,9)10/h6H,5,7H2,1-4H3;2-5H,1H3,(H,8,9,10)
InChIKeyITAAQEMFEIGKKX-UHFFFAOYSA-N
MW343.45 g/mol
LogP2.01
Rot. Bonds5

About 4-carboxypent-3-enyl(trimethyl)azanium;4-methylbenzenesulfonate

4-carboxypent-3-enyl(trimethyl)azanium;4-methylbenzenesulfonate (PubChem CID 141312727) has the molecular formula C16H25NO5S and a molecular weight of 343.45 g/mol. Its IUPAC name is 4-carboxypent-3-enyl(trimethyl)azanium;4-methylbenzenesulfonate.

Molecular Properties

Compound Name4-carboxypent-3-enyl(trimethyl)azanium;4-methylbenzenesulfonate
PubChem CID141312727
Molecular FormulaC16H25NO5S
Molecular Weight343.45 g/mol
Exact Mass343.15
IUPAC Name4-carboxypent-3-enyl(trimethyl)azanium;4-methylbenzenesulfonate
SMILESCC(=CCC[N+](C)(C)C)C(=O)O.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C9H17NO2.C7H8O3S/c1-8(9(11)12)6-5-7-10(2,3)4;1-6-2-4-7(5-3-6)11(8,9)10/h6H,5,7H2,1-4H3;2-5H,1H3,(H,8,9,10)
InChIKeyITAAQEMFEIGKKX-UHFFFAOYSA-N
XLogP2.01
TPSA94.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-carboxypent-3-enyl(trimethyl)azanium;methyl sulfate
CID 141312726
bis(4-methylbenzenesulfonate);trimethyl-[2-[4-[2-(trimethylazaniumyl)ethyl]piperazin-1-yl]ethyl]azanium
CID 135395378
4-methylbenzenesulfonate;trimethyl-[2-(methylcarbamoylamino)ethyl]azanium
CID 13379057
4-methylbenzenesulfonate;methyl(tripropyl)azanium
CID 71445519
bis(benzyl(trimethyl)azanium);4-methylbenzenesulfonate;chloride
CID 156696891
antimony(3+);tris(4-methylbenzenesulfonate)
CID 86736930
tris(4-methylbenzenesulfonate);praseodymium(3+)
CID 102466575
magnesium bis(4-methylbenzenesulfonate)
CID 12011810
4-methylbenzenesulfonate;trimethyl(4-prop-2-enoyloxybutyl)azanium
CID 172711616
1-hydroxyethyl(trimethyl)azanium;4-methylbenzenesulfonate
CID 175547526
iron(2+);bis(4-methylbenzenesulfonate);hexahydrate
CID 15911370
dimethylphosphanium;4-methylbenzenesulfonate
CID 157165393

Frequently Asked Questions

What is the IUPAC name of 4-carboxypent-3-enyl(trimethyl)azanium;4-methylbenzenesulfonate?
The IUPAC name of 4-carboxypent-3-enyl(trimethyl)azanium;4-methylbenzenesulfonate (CID 141312727) is 4-carboxypent-3-enyl(trimethyl)azanium;4-methylbenzenesulfonate.
What is the SMILES notation for 4-carboxypent-3-enyl(trimethyl)azanium;4-methylbenzenesulfonate?
The canonical SMILES for 4-carboxypent-3-enyl(trimethyl)azanium;4-methylbenzenesulfonate is CC(=CCC[N+](C)(C)C)C(=O)O.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 4-carboxypent-3-enyl(trimethyl)azanium;4-methylbenzenesulfonate?
The InChIKey is ITAAQEMFEIGKKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2.C7H8O3S/c1-8(9(11)12)6-5-7-10(2,3)4;1-6-2-4-7(5-3-6)11(8,9)10/h6H,5,7H2,1-4H3;2-5H,1H3,(H,8,9,10).
What are the key properties of 4-carboxypent-3-enyl(trimethyl)azanium;4-methylbenzenesulfonate?
4-carboxypent-3-enyl(trimethyl)azanium;4-methylbenzenesulfonate has a molecular weight of 343.45 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carboxypent-3-enyl(trimethyl)azanium;4-methylbenzenesulfonate is sourced from PubChem (CID 141312727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).