2-(dimethylamino)propanoic acid;dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]-(3-sulfopropyl)azanium

C16H33N2O7S+ — CID 158248608

IUPAC2-(dimethylamino)propanoic acid;dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]-(3-sulfopropyl)azanium
SMILESC=C(C)C(=O)OCC[N+](C)(C)CCCS(=O)(=O)O.CC(C(=O)O)N(C)C
InChIInChI=1S/C11H21NO5S.C5H11NO2/c1-10(2)11(13)17-8-7-12(3,4)6-5-9-18(14,15)16;1-4(5(7)8)6(2)3/h1,5-9H2,2-4H3;4H,1-3H3,(H,7,8)/p+1
InChIKeyGGKXXFOKRSPIHI-UHFFFAOYSA-O
MW397.51 g/mol
LogP0.48
Rot. Bonds10

About 2-(dimethylamino)propanoic acid;dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]-(3-sulfopropyl)azanium

2-(dimethylamino)propanoic acid;dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]-(3-sulfopropyl)azanium (PubChem CID 158248608) has the molecular formula C16H33N2O7S+ and a molecular weight of 397.51 g/mol. Its IUPAC name is 2-(dimethylamino)propanoic acid;dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]-(3-sulfopropyl)azanium.

Molecular Properties

Compound Name2-(dimethylamino)propanoic acid;dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]-(3-sulfopropyl)azanium
PubChem CID158248608
Molecular FormulaC16H33N2O7S+
Molecular Weight397.51 g/mol
Exact Mass397.20
IUPAC Name2-(dimethylamino)propanoic acid;dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]-(3-sulfopropyl)azanium
SMILESC=C(C)C(=O)OCC[N+](C)(C)CCCS(=O)(=O)O.CC(C(=O)O)N(C)C
InChIInChI=1S/C11H21NO5S.C5H11NO2/c1-10(2)11(13)17-8-7-12(3,4)6-5-9-18(14,15)16;1-4(5(7)8)6(2)3/h1,5-9H2,2-4H3;4H,1-3H3,(H,7,8)/p+1
InChIKeyGGKXXFOKRSPIHI-UHFFFAOYSA-O
XLogP0.48
TPSA121.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.51
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]-(3-sulfopropyl)azanium;prop-2-enamide
CID 175218441
2-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]ethanesulfonate;dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]-(4-sulfobutyl)azanium
CID 157176780
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-[1-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl]-(3-sulfopropyl)azanium
CID 22013342
2-(dimethylamino)propanoic acid;methyl-bis(prop-2-enyl)-(3-sulfopropyl)azanium
CID 174486124
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
3-[methyl-[2-(2-methylprop-2-enoyloxy)ethyl]amino]propane-1-sulfonic acid
CID 89470521
dibutyl-[3-(2-methylprop-2-enoyloxy)propyl]-(3-sulfopropyl)azanium
CID 134346440
dodecyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
CID 15616472
butan-2-yl-ethyl-[2-(2-methylprop-2-enoyloxy)ethoxy]-(3-sulfopropyl)azanium hydroxide
CID 87310530

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)propanoic acid;dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]-(3-sulfopropyl)azanium?
The IUPAC name of 2-(dimethylamino)propanoic acid;dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]-(3-sulfopropyl)azanium (CID 158248608) is 2-(dimethylamino)propanoic acid;dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]-(3-sulfopropyl)azanium.
What is the SMILES notation for 2-(dimethylamino)propanoic acid;dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]-(3-sulfopropyl)azanium?
The canonical SMILES for 2-(dimethylamino)propanoic acid;dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]-(3-sulfopropyl)azanium is C=C(C)C(=O)OCC[N+](C)(C)CCCS(=O)(=O)O.CC(C(=O)O)N(C)C.
What is the InChIKey of 2-(dimethylamino)propanoic acid;dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]-(3-sulfopropyl)azanium?
The InChIKey is GGKXXFOKRSPIHI-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H21NO5S.C5H11NO2/c1-10(2)11(13)17-8-7-12(3,4)6-5-9-18(14,15)16;1-4(5(7)8)6(2)3/h1,5-9H2,2-4H3;4H,1-3H3,(H,7,8)/p+1.
What are the key properties of 2-(dimethylamino)propanoic acid;dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]-(3-sulfopropyl)azanium?
2-(dimethylamino)propanoic acid;dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]-(3-sulfopropyl)azanium has a molecular weight of 397.51 g/mol, XLogP of 0.48, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)propanoic acid;dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]-(3-sulfopropyl)azanium is sourced from PubChem (CID 158248608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).