dimethyl-[3-(2-methylprop-2-enoyloxy)propyl]-(sulfomethyl)azanium

C10H20NO5S+ — CID 118351338

IUPACdimethyl-[3-(2-methylprop-2-enoyloxy)propyl]-(sulfomethyl)azanium
SMILESC=C(C)C(=O)OCCC[N+](C)(C)CS(=O)(=O)O
InChIInChI=1S/C10H19NO5S/c1-9(2)10(12)16-7-5-6-11(3,4)8-17(13,14)15/h1,5-8H2,2-4H3/p+1
InChIKeyCEMOYOQYIXHMIB-UHFFFAOYSA-O
MW266.34 g/mol
LogP0.42
Rot. Bonds7

About dimethyl-[3-(2-methylprop-2-enoyloxy)propyl]-(sulfomethyl)azanium

dimethyl-[3-(2-methylprop-2-enoyloxy)propyl]-(sulfomethyl)azanium (PubChem CID 118351338) has the molecular formula C10H20NO5S+ and a molecular weight of 266.34 g/mol. Its IUPAC name is dimethyl-[3-(2-methylprop-2-enoyloxy)propyl]-(sulfomethyl)azanium.

Molecular Properties

Compound Namedimethyl-[3-(2-methylprop-2-enoyloxy)propyl]-(sulfomethyl)azanium
PubChem CID118351338
Molecular FormulaC10H20NO5S+
Molecular Weight266.34 g/mol
Exact Mass266.11
IUPAC Namedimethyl-[3-(2-methylprop-2-enoyloxy)propyl]-(sulfomethyl)azanium
SMILESC=C(C)C(=O)OCCC[N+](C)(C)CS(=O)(=O)O
InChIInChI=1S/C10H19NO5S/c1-9(2)10(12)16-7-5-6-11(3,4)8-17(13,14)15/h1,5-8H2,2-4H3/p+1
InChIKeyCEMOYOQYIXHMIB-UHFFFAOYSA-O
XLogP0.42
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

butyl-dimethyl-[3-(2-methylprop-2-enoyloxy)propyl]azanium
CID 139894446
dimethyl-[3-(2-methylprop-2-enoyloxy)propyl]-propylazanium bromide
CID 88686669
dibutyl-[3-(2-methylprop-2-enoyloxy)propyl]-(3-sulfopropyl)azanium
CID 134346440
dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]-(3-sulfopropyl)azanium;prop-2-enamide
CID 175218441
azane;trimethyl-[3-(2-methylprop-2-enoyloxy)propyl]azanium;iodide;hydroiodide
CID 174627392
diethyl-methyl-[3-(2-methylprop-2-enoyloxy)propyl]azanium
CID 87837598
2-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]ethanesulfonate;dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]-(4-sulfobutyl)azanium
CID 157176780
2-carboxyethyl-dimethyl-[4-(2-methylprop-2-enoyloxy)butyl]azanium
CID 172766453
trimethyl-[16-(2-methylprop-2-enoyloxy)hexadecyl]azanium
CID 22327734
bis[4-(2-methylprop-2-enoyloxy)butyl] oxalate
CID 118147382
2-[8-(2-methylprop-2-enoyloxy)octoxy]-2-oxoethanesulfonic acid
CID 90395010
5-[dimethyl-[4-(2-methylprop-2-enoyloxy)butyl]azaniumyl]pentanoate
CID 172718201

Frequently Asked Questions

What is the IUPAC name of dimethyl-[3-(2-methylprop-2-enoyloxy)propyl]-(sulfomethyl)azanium?
The IUPAC name of dimethyl-[3-(2-methylprop-2-enoyloxy)propyl]-(sulfomethyl)azanium (CID 118351338) is dimethyl-[3-(2-methylprop-2-enoyloxy)propyl]-(sulfomethyl)azanium.
What is the SMILES notation for dimethyl-[3-(2-methylprop-2-enoyloxy)propyl]-(sulfomethyl)azanium?
The canonical SMILES for dimethyl-[3-(2-methylprop-2-enoyloxy)propyl]-(sulfomethyl)azanium is C=C(C)C(=O)OCCC[N+](C)(C)CS(=O)(=O)O.
What is the InChIKey of dimethyl-[3-(2-methylprop-2-enoyloxy)propyl]-(sulfomethyl)azanium?
The InChIKey is CEMOYOQYIXHMIB-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H19NO5S/c1-9(2)10(12)16-7-5-6-11(3,4)8-17(13,14)15/h1,5-8H2,2-4H3/p+1.
What are the key properties of dimethyl-[3-(2-methylprop-2-enoyloxy)propyl]-(sulfomethyl)azanium?
dimethyl-[3-(2-methylprop-2-enoyloxy)propyl]-(sulfomethyl)azanium has a molecular weight of 266.34 g/mol, XLogP of 0.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[3-(2-methylprop-2-enoyloxy)propyl]-(sulfomethyl)azanium is sourced from PubChem (CID 118351338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).