1-carboxyethyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium

C12H23N2O3+ — CID 22413879

IUPAC1-carboxyethyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium
SMILESC=C(C)C(=O)NCCC[N+](C)(C)C(C)C(=O)O
InChIInChI=1S/C12H22N2O3/c1-9(2)11(15)13-7-6-8-14(4,5)10(3)12(16)17/h10H,1,6-8H2,2-5H3,(H-,13,15,16,17)/p+1
InChIKeyCCCUTSQUGDTKBB-UHFFFAOYSA-O
MW243.33 g/mol
LogP0.62
Rot. Bonds7

About 1-carboxyethyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium

1-carboxyethyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium (PubChem CID 22413879) has the molecular formula C12H23N2O3+ and a molecular weight of 243.33 g/mol. Its IUPAC name is 1-carboxyethyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium.

Molecular Properties

Compound Name1-carboxyethyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium
PubChem CID22413879
Molecular FormulaC12H23N2O3+
Molecular Weight243.33 g/mol
Exact Mass243.17
IUPAC Name1-carboxyethyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium
SMILESC=C(C)C(=O)NCCC[N+](C)(C)C(C)C(=O)O
InChIInChI=1S/C12H22N2O3/c1-9(2)11(15)13-7-6-8-14(4,5)10(3)12(16)17/h10H,1,6-8H2,2-5H3,(H-,13,15,16,17)/p+1
InChIKeyCCCUTSQUGDTKBB-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

N-Methacryloyl glycine
CID 152645
1-Propanaminium, N-(2-hydroxyethyl)-N,N-dimethyl-3-((2-methyl-1-oxo-2-propen-1-yl)amino)-, acetate (1:1)
CID 172680
Methacrylyl-DL-valine
CID 10130263
Methacryloylglycylglycine
CID 10241886
2-Carboxyethyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium
CID 12851418
N-(2-Methylacryloyl)-L-valine
CID 18649323
N-Methacryloylalanine
CID 22826844
N,N'-bis-methacrylyl cystine
CID 102165825
N-(N,N-dicarboxymethylaminopropyl)methacrylamide
CID 129856324
(Carboxymethyl)dimethyl-3-((2-methyl-1-oxoallyl)amino)propylammonium hydroxide
CID 3019213
2-(2-Methylprop-2-enoylamino)propanoic acid
CID 324197
(2R)-3-[[2-carboxy-2-(2-methylprop-2-enoylamino)ethyl]disulfanyl]-2-(2-methylprop-2-enoylamino)propanoic acid
CID 90822002

Frequently Asked Questions

What is the IUPAC name of 1-carboxyethyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium?
The IUPAC name of 1-carboxyethyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium (CID 22413879) is 1-carboxyethyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium.
What is the SMILES notation for 1-carboxyethyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium?
The canonical SMILES for 1-carboxyethyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium is C=C(C)C(=O)NCCC[N+](C)(C)C(C)C(=O)O.
What is the InChIKey of 1-carboxyethyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium?
The InChIKey is CCCUTSQUGDTKBB-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H22N2O3/c1-9(2)11(15)13-7-6-8-14(4,5)10(3)12(16)17/h10H,1,6-8H2,2-5H3,(H-,13,15,16,17)/p+1.
What are the key properties of 1-carboxyethyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium?
1-carboxyethyl-dimethyl-[3-(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 1-carboxyethyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium is sourced from PubChem (CID 22413879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).