2-carboxyethyl-dimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium

C11H21N2O3+ — CID 22178958

IUPAC2-carboxyethyl-dimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium
SMILESC=C(C)C(=O)NCC[N+](C)(C)CCC(=O)O
InChIInChI=1S/C11H20N2O3/c1-9(2)11(16)12-6-8-13(3,4)7-5-10(14)15/h1,5-8H2,2-4H3,(H-,12,14,15,16)/p+1
InChIKeyDSRBBLBNWKUABK-UHFFFAOYSA-O
MW229.30 g/mol
LogP0.23
Rot. Bonds7

About 2-carboxyethyl-dimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium

2-carboxyethyl-dimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium (PubChem CID 22178958) has the molecular formula C11H21N2O3+ and a molecular weight of 229.30 g/mol. Its IUPAC name is 2-carboxyethyl-dimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium.

Molecular Properties

Compound Name2-carboxyethyl-dimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium
PubChem CID22178958
Molecular FormulaC11H21N2O3+
Molecular Weight229.30 g/mol
Exact Mass229.15
IUPAC Name2-carboxyethyl-dimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium
SMILESC=C(C)C(=O)NCC[N+](C)(C)CCC(=O)O
InChIInChI=1S/C11H20N2O3/c1-9(2)11(16)12-6-8-13(3,4)7-5-10(14)15/h1,5-8H2,2-4H3,(H-,12,14,15,16)/p+1
InChIKeyDSRBBLBNWKUABK-UHFFFAOYSA-O
XLogP0.23
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3-[(3-Acrylamidopropyl)dimethylammonio]propanoate, inverted exclamation markO95%
CID 12851416
2-Carboxyethyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium
CID 12851418
N-methacryloyl-beta-alanine
CID 22483843
(3-Methoxy-3-oxopropyl)-dimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium chloride
CID 134926724
(3-Methoxy-3-oxopropyl)-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium chloride
CID 134994267
3-[Dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]propanoate
CID 12851417
2-(Acetamidomethyl)prop-2-enoic acid
CID 18513114
acetic acid;N-[2-(diethylamino)ethyl]-2-methylprop-2-enamide
CID 19969290
carbonic acid;N-[3-(dimethylamino)propyl]-2-methylprop-2-enamide
CID 22402579
Dicarboxy-methyl-[3-(2-methylprop-2-enoylamino)propyl]azanium
CID 22476916
2-[(2-Methylprop-2-enoylamino)methyl]prop-2-enoic acid
CID 57059088
2-[Dimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azaniumyl]acetate
CID 57539285

Frequently Asked Questions

What is the IUPAC name of 2-carboxyethyl-dimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium?
The IUPAC name of 2-carboxyethyl-dimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium (CID 22178958) is 2-carboxyethyl-dimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium.
What is the SMILES notation for 2-carboxyethyl-dimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium?
The canonical SMILES for 2-carboxyethyl-dimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium is C=C(C)C(=O)NCC[N+](C)(C)CCC(=O)O.
What is the InChIKey of 2-carboxyethyl-dimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium?
The InChIKey is DSRBBLBNWKUABK-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H20N2O3/c1-9(2)11(16)12-6-8-13(3,4)7-5-10(14)15/h1,5-8H2,2-4H3,(H-,12,14,15,16)/p+1.
What are the key properties of 2-carboxyethyl-dimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium?
2-carboxyethyl-dimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium has a molecular weight of 229.30 g/mol, XLogP of 0.23, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxyethyl-dimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium is sourced from PubChem (CID 22178958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).