dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]-(3-sulfopropyl)azanium;prop-2-enamide

C14H27N2O6S+ — CID 175218441

IUPACdimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]-(3-sulfopropyl)azanium;prop-2-enamide
SMILESC=C(C)C(=O)OCC[N+](C)(C)CCCS(=O)(=O)O.C=CC(N)=O
InChIInChI=1S/C11H21NO5S.C3H5NO/c1-10(2)11(13)17-8-7-12(3,4)6-5-9-18(14,15)16;1-2-3(4)5/h1,5-9H2,2-4H3;2H,1H2,(H2,4,5)/p+1
InChIKeyNKVOAHCZMOFMDC-UHFFFAOYSA-O
MW351.45 g/mol
LogP0.12
Rot. Bonds9

About dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]-(3-sulfopropyl)azanium;prop-2-enamide

dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]-(3-sulfopropyl)azanium;prop-2-enamide (PubChem CID 175218441) has the molecular formula C14H27N2O6S+ and a molecular weight of 351.45 g/mol. Its IUPAC name is dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]-(3-sulfopropyl)azanium;prop-2-enamide.

Molecular Properties

Compound Namedimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]-(3-sulfopropyl)azanium;prop-2-enamide
PubChem CID175218441
Molecular FormulaC14H27N2O6S+
Molecular Weight351.45 g/mol
Exact Mass351.16
IUPAC Namedimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]-(3-sulfopropyl)azanium;prop-2-enamide
SMILESC=C(C)C(=O)OCC[N+](C)(C)CCCS(=O)(=O)O.C=CC(N)=O
InChIInChI=1S/C11H21NO5S.C3H5NO/c1-10(2)11(13)17-8-7-12(3,4)6-5-9-18(14,15)16;1-2-3(4)5/h1,5-9H2,2-4H3;2H,1H2,(H2,4,5)/p+1
InChIKeyNKVOAHCZMOFMDC-UHFFFAOYSA-O
XLogP0.12
TPSA123.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]ethanesulfonate;dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]-(4-sulfobutyl)azanium
CID 157176780
2-(dimethylamino)propanoic acid;dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]-(3-sulfopropyl)azanium
CID 158248608
4-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]butane-1-sulfonate;3-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]propane-1-sulfonate
CID 160964800
2-acetyloxyethyl-dimethyl-(3-sulfopropyl)azanium
CID 58841216
dimethyl-[3-(2-methylprop-2-enoyloxy)propyl]-(sulfomethyl)azanium
CID 118351338
3-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]propane-1-sulfonate;3-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]propanoate
CID 160767943
dibutyl-[3-(2-methylprop-2-enoyloxy)propyl]-(3-sulfopropyl)azanium
CID 134346440
dodecyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
CID 15616472
dimethyl-[1-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl]-(3-sulfopropyl)azanium
CID 22013342
dimethyl-[2-(methylcarbamoyloxy)ethyl]-(3-sulfopropyl)azanium
CID 162702755
2-(2-methylprop-2-enoyloxy)ethanesulfonic acid;hydrate
CID 139744922
dimethyl-(3-prop-2-enoyloxypropyl)-(7-sulfoheptyl)azanium
CID 118143331

Frequently Asked Questions

What is the IUPAC name of dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]-(3-sulfopropyl)azanium;prop-2-enamide?
The IUPAC name of dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]-(3-sulfopropyl)azanium;prop-2-enamide (CID 175218441) is dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]-(3-sulfopropyl)azanium;prop-2-enamide.
What is the SMILES notation for dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]-(3-sulfopropyl)azanium;prop-2-enamide?
The canonical SMILES for dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]-(3-sulfopropyl)azanium;prop-2-enamide is C=C(C)C(=O)OCC[N+](C)(C)CCCS(=O)(=O)O.C=CC(N)=O.
What is the InChIKey of dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]-(3-sulfopropyl)azanium;prop-2-enamide?
The InChIKey is NKVOAHCZMOFMDC-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H21NO5S.C3H5NO/c1-10(2)11(13)17-8-7-12(3,4)6-5-9-18(14,15)16;1-2-3(4)5/h1,5-9H2,2-4H3;2H,1H2,(H2,4,5)/p+1.
What are the key properties of dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]-(3-sulfopropyl)azanium;prop-2-enamide?
dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]-(3-sulfopropyl)azanium;prop-2-enamide has a molecular weight of 351.45 g/mol, XLogP of 0.12, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]-(3-sulfopropyl)azanium;prop-2-enamide is sourced from PubChem (CID 175218441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).