dimethyl-[1-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl]-(3-sulfopropyl)azanium

C13H26NO6S+ — CID 22013342

IUPACdimethyl-[1-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl]-(3-sulfopropyl)azanium
SMILESC=C(C)C(=O)OCCOC(C)[N+](C)(C)CCCS(=O)(=O)O
InChIInChI=1S/C13H25NO6S/c1-11(2)13(15)20-9-8-19-12(3)14(4,5)7-6-10-21(16,17)18/h12H,1,6-10H2,2-5H3/p+1
InChIKeyASLSQCRIVXEHCC-UHFFFAOYSA-O
MW324.42 g/mol
LogP0.82
Rot. Bonds10

About dimethyl-[1-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl]-(3-sulfopropyl)azanium

dimethyl-[1-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl]-(3-sulfopropyl)azanium (PubChem CID 22013342) has the molecular formula C13H26NO6S+ and a molecular weight of 324.42 g/mol. Its IUPAC name is dimethyl-[1-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl]-(3-sulfopropyl)azanium.

Molecular Properties

Compound Namedimethyl-[1-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl]-(3-sulfopropyl)azanium
PubChem CID22013342
Molecular FormulaC13H26NO6S+
Molecular Weight324.42 g/mol
Exact Mass324.15
IUPAC Namedimethyl-[1-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl]-(3-sulfopropyl)azanium
SMILESC=C(C)C(=O)OCCOC(C)[N+](C)(C)CCCS(=O)(=O)O
InChIInChI=1S/C13H25NO6S/c1-11(2)13(15)20-9-8-19-12(3)14(4,5)7-6-10-21(16,17)18/h12H,1,6-10H2,2-5H3/p+1
InChIKeyASLSQCRIVXEHCC-UHFFFAOYSA-O
XLogP0.82
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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

butan-2-yl-ethyl-[2-(2-methylprop-2-enoyloxy)ethoxy]-(3-sulfopropyl)azanium hydroxide
CID 87310530
2-(dimethylamino)propanoic acid;dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]-(3-sulfopropyl)azanium
CID 158248608
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
2-(2-methylprop-2-enoyloxy)ethanesulfonic acid;hydrate
CID 139744922
2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethanesulfonic acid
CID 122611081
potassium;hydride;2-(2-methylprop-2-enoyloxy)ethanesulfonic acid
CID 173327634
2-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]ethanesulfonate;dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]-(4-sulfobutyl)azanium
CID 157176780
dimethyl-[3-(2-methylprop-2-enoyloxy)propyl]-(sulfomethyl)azanium
CID 118351338
3-[methyl-[2-(2-methylprop-2-enoyloxy)ethyl]amino]propane-1-sulfonic acid
CID 89470521
4-[3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propanoyl]oxybutane-1-sulfonic acid
CID 122611431
ethene;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
CID 173009937

Frequently Asked Questions

What is the IUPAC name of dimethyl-[1-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl]-(3-sulfopropyl)azanium?
The IUPAC name of dimethyl-[1-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl]-(3-sulfopropyl)azanium (CID 22013342) is dimethyl-[1-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl]-(3-sulfopropyl)azanium.
What is the SMILES notation for dimethyl-[1-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl]-(3-sulfopropyl)azanium?
The canonical SMILES for dimethyl-[1-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl]-(3-sulfopropyl)azanium is C=C(C)C(=O)OCCOC(C)[N+](C)(C)CCCS(=O)(=O)O.
What is the InChIKey of dimethyl-[1-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl]-(3-sulfopropyl)azanium?
The InChIKey is ASLSQCRIVXEHCC-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H25NO6S/c1-11(2)13(15)20-9-8-19-12(3)14(4,5)7-6-10-21(16,17)18/h12H,1,6-10H2,2-5H3/p+1.
What are the key properties of dimethyl-[1-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl]-(3-sulfopropyl)azanium?
dimethyl-[1-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl]-(3-sulfopropyl)azanium has a molecular weight of 324.42 g/mol, XLogP of 0.82, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[1-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl]-(3-sulfopropyl)azanium is sourced from PubChem (CID 22013342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).