4-methylbenzenesulfonate;trimethyl(4-prop-2-enoyloxybutyl)azanium

C17H27NO5S — CID 172711616

IUPAC4-methylbenzenesulfonate;trimethyl(4-prop-2-enoyloxybutyl)azanium
SMILESC=CC(=O)OCCCC[N+](C)(C)C.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C10H20NO2.C7H8O3S/c1-5-10(12)13-9-7-6-8-11(2,3)4;1-6-2-4-7(5-3-6)11(8,9)10/h5H,1,6-9H2,2-4H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyFIAPEOKVYXCFRM-UHFFFAOYSA-M
MW357.47 g/mol
LogP2.10
Rot. Bonds7

About 4-methylbenzenesulfonate;trimethyl(4-prop-2-enoyloxybutyl)azanium

4-methylbenzenesulfonate;trimethyl(4-prop-2-enoyloxybutyl)azanium (PubChem CID 172711616) has the molecular formula C17H27NO5S and a molecular weight of 357.47 g/mol. Its IUPAC name is 4-methylbenzenesulfonate;trimethyl(4-prop-2-enoyloxybutyl)azanium.

Molecular Properties

Compound Name4-methylbenzenesulfonate;trimethyl(4-prop-2-enoyloxybutyl)azanium
PubChem CID172711616
Molecular FormulaC17H27NO5S
Molecular Weight357.47 g/mol
Exact Mass357.16
IUPAC Name4-methylbenzenesulfonate;trimethyl(4-prop-2-enoyloxybutyl)azanium
SMILESC=CC(=O)OCCCC[N+](C)(C)C.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C10H20NO2.C7H8O3S/c1-5-10(12)13-9-7-6-8-11(2,3)4;1-6-2-4-7(5-3-6)11(8,9)10/h5H,1,6-9H2,2-4H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyFIAPEOKVYXCFRM-UHFFFAOYSA-M
XLogP2.10
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.47
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-methylbenzenesulfonate;3-prop-2-enoyloxypropylazanium
CID 89405907
trimethyl(8-prop-2-enoyloxyoctyl)azanium
CID 10060306
azanium;trimethyl(2-prop-2-enoyloxyethyl)azanium;sulfate
CID 172833896
3-[dimethyl(6-prop-2-enoyloxyhexyl)azaniumyl]propane-1-sulfonate
CID 118143563
sodium 4-[3-(trimethylazaniumyl)propoxycarbonyl]benzenesulfonate
CID 172682188
2-hexadecanoyloxyethyl(trimethyl)azanium;4-methylbenzenesulfonate
CID 110188153
sulfuric acid;trimethyl(2-prop-2-enoyloxyethyl)azanium
CID 87436586
2-[tributyl-(4-methylphenyl)sulfonyloxy-λ5-phosphanyl]ethyl prop-2-enoate
CID 139768695
diethyl-methyl-(4-prop-2-enoyloxybutyl)azanium
CID 54323618
trimethyl-[8-(4-methylphenyl)sulfonyloxyoctyl]azanium
CID 131715731
(4-methylphenyl) 7-prop-2-enoyloxyheptanoate
CID 21049752
4-methylbenzenesulfonate;trimethyl-[2-(methylcarbamoylamino)ethyl]azanium
CID 13379057

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonate;trimethyl(4-prop-2-enoyloxybutyl)azanium?
The IUPAC name of 4-methylbenzenesulfonate;trimethyl(4-prop-2-enoyloxybutyl)azanium (CID 172711616) is 4-methylbenzenesulfonate;trimethyl(4-prop-2-enoyloxybutyl)azanium.
What is the SMILES notation for 4-methylbenzenesulfonate;trimethyl(4-prop-2-enoyloxybutyl)azanium?
The canonical SMILES for 4-methylbenzenesulfonate;trimethyl(4-prop-2-enoyloxybutyl)azanium is C=CC(=O)OCCCC[N+](C)(C)C.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 4-methylbenzenesulfonate;trimethyl(4-prop-2-enoyloxybutyl)azanium?
The InChIKey is FIAPEOKVYXCFRM-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H20NO2.C7H8O3S/c1-5-10(12)13-9-7-6-8-11(2,3)4;1-6-2-4-7(5-3-6)11(8,9)10/h5H,1,6-9H2,2-4H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of 4-methylbenzenesulfonate;trimethyl(4-prop-2-enoyloxybutyl)azanium?
4-methylbenzenesulfonate;trimethyl(4-prop-2-enoyloxybutyl)azanium has a molecular weight of 357.47 g/mol, XLogP of 2.10, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonate;trimethyl(4-prop-2-enoyloxybutyl)azanium is sourced from PubChem (CID 172711616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).