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

C12H23N2O3+ — CID 118695369

IUPAC2-carboxyethyl-dimethyl-[2-(2-methylprop-2-enoylamino)propyl]azanium
SMILESC=C(C)C(=O)NC(C)C[N+](C)(C)CCC(=O)O
InChIInChI=1S/C12H22N2O3/c1-9(2)12(17)13-10(3)8-14(4,5)7-6-11(15)16/h10H,1,6-8H2,2-5H3,(H-,13,15,16,17)/p+1
InChIKeyNASOKJNJLGNAFZ-UHFFFAOYSA-O
MW243.33 g/mol
LogP0.62
Rot. Bonds7

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

2-carboxyethyl-dimethyl-[2-(2-methylprop-2-enoylamino)propyl]azanium (PubChem CID 118695369) has the molecular formula C12H23N2O3+ and a molecular weight of 243.33 g/mol. Its IUPAC name is 2-carboxyethyl-dimethyl-[2-(2-methylprop-2-enoylamino)propyl]azanium.

Molecular Properties

Compound Name2-carboxyethyl-dimethyl-[2-(2-methylprop-2-enoylamino)propyl]azanium
PubChem CID118695369
Molecular FormulaC12H23N2O3+
Molecular Weight243.33 g/mol
Exact Mass243.17
IUPAC Name2-carboxyethyl-dimethyl-[2-(2-methylprop-2-enoylamino)propyl]azanium
SMILESC=C(C)C(=O)NC(C)C[N+](C)(C)CCC(=O)O
InChIInChI=1S/C12H22N2O3/c1-9(2)12(17)13-10(3)8-14(4,5)7-6-11(15)16/h10H,1,6-8H2,2-5H3,(H-,13,15,16,17)/p+1
InChIKeyNASOKJNJLGNAFZ-UHFFFAOYSA-O
XLogP0.62
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 50.62
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

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-[Dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]propanoate
CID 12851417
acetic acid;N-[2-(diethylamino)ethyl]-2-methylprop-2-enamide
CID 19969290
2-[2-(2-Methylprop-2-enoylamino)propanoylamino]propanoic acid
CID 20493958
N-butan-2-yl-2-methylprop-2-enamide;carbonic acid
CID 21694311
2-Carboxyethyl-dimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium
CID 22178958
(1-Amino-1-carboxybutan-2-yl)-dimethyl-(2-methylprop-2-enoyl)azanium
CID 22244846
1-Carboxyethyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium
CID 22413879
(2S)-2-[[(2S)-2-(2-methylprop-2-enoylamino)propanoyl]amino]propanoic acid
CID 54174420
2-Methyl-3-(2-methylprop-2-enoylamino)butanoic acid
CID 54456314

Frequently Asked Questions

What is the IUPAC name of 2-carboxyethyl-dimethyl-[2-(2-methylprop-2-enoylamino)propyl]azanium?
The IUPAC name of 2-carboxyethyl-dimethyl-[2-(2-methylprop-2-enoylamino)propyl]azanium (CID 118695369) is 2-carboxyethyl-dimethyl-[2-(2-methylprop-2-enoylamino)propyl]azanium.
What is the SMILES notation for 2-carboxyethyl-dimethyl-[2-(2-methylprop-2-enoylamino)propyl]azanium?
The canonical SMILES for 2-carboxyethyl-dimethyl-[2-(2-methylprop-2-enoylamino)propyl]azanium is C=C(C)C(=O)NC(C)C[N+](C)(C)CCC(=O)O.
What is the InChIKey of 2-carboxyethyl-dimethyl-[2-(2-methylprop-2-enoylamino)propyl]azanium?
The InChIKey is NASOKJNJLGNAFZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H22N2O3/c1-9(2)12(17)13-10(3)8-14(4,5)7-6-11(15)16/h10H,1,6-8H2,2-5H3,(H-,13,15,16,17)/p+1.
What are the key properties of 2-carboxyethyl-dimethyl-[2-(2-methylprop-2-enoylamino)propyl]azanium?
2-carboxyethyl-dimethyl-[2-(2-methylprop-2-enoylamino)propyl]azanium has a molecular weight of 243.33 g/mol, XLogP of 0.62, 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)propyl]azanium is sourced from PubChem (CID 118695369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).