2-carboxyethyl-dimethyl-[3-(3-oxoprop-2-enylamino)propyl]azanium

C11H21N2O3+ — CID 134231203

IUPAC2-carboxyethyl-dimethyl-[3-(3-oxoprop-2-enylamino)propyl]azanium
SMILESC[N+](C)(CCCNCC=C=O)CCC(=O)O
InChIInChI=1S/C11H20N2O3/c1-13(2,9-5-11(15)16)8-3-6-12-7-4-10-14/h4,12H,3,5-9H2,1-2H3/p+1
InChIKeyDJLCFWWGGCGBRB-UHFFFAOYSA-O
MW229.30 g/mol
LogP-0.09
Rot. Bonds9

About 2-carboxyethyl-dimethyl-[3-(3-oxoprop-2-enylamino)propyl]azanium

2-carboxyethyl-dimethyl-[3-(3-oxoprop-2-enylamino)propyl]azanium (PubChem CID 134231203) has the molecular formula C11H21N2O3+ and a molecular weight of 229.30 g/mol. Its IUPAC name is 2-carboxyethyl-dimethyl-[3-(3-oxoprop-2-enylamino)propyl]azanium.

Molecular Properties

Compound Name2-carboxyethyl-dimethyl-[3-(3-oxoprop-2-enylamino)propyl]azanium
PubChem CID134231203
Molecular FormulaC11H21N2O3+
Molecular Weight229.30 g/mol
Exact Mass229.15
IUPAC Name2-carboxyethyl-dimethyl-[3-(3-oxoprop-2-enylamino)propyl]azanium
SMILESC[N+](C)(CCCNCC=C=O)CCC(=O)O
InChIInChI=1S/C11H20N2O3/c1-13(2,9-5-11(15)16)8-3-6-12-7-4-10-14/h4,12H,3,5-9H2,1-2H3/p+1
InChIKeyDJLCFWWGGCGBRB-UHFFFAOYSA-O
XLogP-0.09
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'ketene', '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
3-[Bis(3-aminopropyl)amino]propanoic acid
CID 57029335
3-[3-(Dimethylamino)propylamino]-2,2-dimethylpropanoic acid
CID 20196087
3-[3-(Dimethylamino)propylamino]propanoic acid
CID 28830336
3-[3-(Dimethylamino)propylamino]-2-methylpropanoic acid
CID 43538556
3-[3-Aminopropyl(methyl)amino]propanoic acid
CID 54145868
N-[3-(carboxymethyldimethylamino) propyl]acrylamide
CID 86716461
3-(dimethylamino)propanoic acid;N-methylprop-2-en-1-amine
CID 87098202
3-Aminopropanoic acid;3-(prop-2-enylamino)propanamide
CID 87493085
3-(3-Oxoprop-2-enylamino)propanoic acid
CID 87551742
3-[3-(Prop-2-enylamino)propylamino]propanoic acid
CID 87700883
3-[2-(2-Aminopropylamino)propyl-prop-2-enylamino]propanoic acid
CID 88654556

Frequently Asked Questions

What is the IUPAC name of 2-carboxyethyl-dimethyl-[3-(3-oxoprop-2-enylamino)propyl]azanium?
The IUPAC name of 2-carboxyethyl-dimethyl-[3-(3-oxoprop-2-enylamino)propyl]azanium (CID 134231203) is 2-carboxyethyl-dimethyl-[3-(3-oxoprop-2-enylamino)propyl]azanium.
What is the SMILES notation for 2-carboxyethyl-dimethyl-[3-(3-oxoprop-2-enylamino)propyl]azanium?
The canonical SMILES for 2-carboxyethyl-dimethyl-[3-(3-oxoprop-2-enylamino)propyl]azanium is C[N+](C)(CCCNCC=C=O)CCC(=O)O.
What is the InChIKey of 2-carboxyethyl-dimethyl-[3-(3-oxoprop-2-enylamino)propyl]azanium?
The InChIKey is DJLCFWWGGCGBRB-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H20N2O3/c1-13(2,9-5-11(15)16)8-3-6-12-7-4-10-14/h4,12H,3,5-9H2,1-2H3/p+1.
What are the key properties of 2-carboxyethyl-dimethyl-[3-(3-oxoprop-2-enylamino)propyl]azanium?
2-carboxyethyl-dimethyl-[3-(3-oxoprop-2-enylamino)propyl]azanium has a molecular weight of 229.30 g/mol, XLogP of -0.09, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxyethyl-dimethyl-[3-(3-oxoprop-2-enylamino)propyl]azanium is sourced from PubChem (CID 134231203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).