3-(but-2-enoylamino)propyl-(2-carboxyethyl)-dimethylazanium

C12H23N2O3+ — CID 141191410

IUPAC3-(but-2-enoylamino)propyl-(2-carboxyethyl)-dimethylazanium
SMILESCC=CC(=O)NCCC[N+](C)(C)CCC(=O)O
InChIInChI=1S/C12H22N2O3/c1-4-6-11(15)13-8-5-9-14(2,3)10-7-12(16)17/h4,6H,5,7-10H2,1-3H3,(H-,13,15,16,17)/p+1
InChIKeyCCCNXHSPWFXZJN-UHFFFAOYSA-O
MW243.33 g/mol
LogP0.62
Rot. Bonds8

About 3-(but-2-enoylamino)propyl-(2-carboxyethyl)-dimethylazanium

3-(but-2-enoylamino)propyl-(2-carboxyethyl)-dimethylazanium (PubChem CID 141191410) has the molecular formula C12H23N2O3+ and a molecular weight of 243.33 g/mol. Its IUPAC name is 3-(but-2-enoylamino)propyl-(2-carboxyethyl)-dimethylazanium.

Molecular Properties

Compound Name3-(but-2-enoylamino)propyl-(2-carboxyethyl)-dimethylazanium
PubChem CID141191410
Molecular FormulaC12H23N2O3+
Molecular Weight243.33 g/mol
Exact Mass243.17
IUPAC Name3-(but-2-enoylamino)propyl-(2-carboxyethyl)-dimethylazanium
SMILESCC=CC(=O)NCCC[N+](C)(C)CCC(=O)O
InChIInChI=1S/C12H22N2O3/c1-4-6-11(15)13-8-5-9-14(2,3)10-7-12(16)17/h4,6H,5,7-10H2,1-3H3,(H-,13,15,16,17)/p+1
InChIKeyCCCNXHSPWFXZJN-UHFFFAOYSA-O
XLogP0.62
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
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'}

Analyze 3-(but-2-enoylamino)propyl-(2-carboxyethyl)-dimethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-{[3-(Diethylamino)propyl]amino}-4-oxobut-2-enoic acid
CID 1678792
3-[[(E)-4-amino-4-oxobut-2-enoyl]amino]propanoic acid
CID 44380140
4-[3-(Diethylamino)propylamino]-4-oxobut-2-enoic acid
CID 2731947
Poly(carboxybetaine acrylamide)
CID 12851415
3-[(3-Acrylamidopropyl)dimethylammonio]propanoate, inverted exclamation markO95%
CID 12851416
2-Carboxyethyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium
CID 12851418
N-[3-(dimethylamino)propyl]-2-methylprop-2-enamide;prop-2-enoic acid
CID 160022088
3-[(3-Acrylamidopropyl)dimethylammonium] propanoate
CID 169093048
(Z)-4-[3-(dimethylamino)propylamino]-4-oxobut-2-enoic acid
CID 1549977
(E)-4-[3-(diethylazaniumyl)propylamino]-4-oxobut-2-enoate
CID 1678791
N-(3-Dimethylaminopropyl)maleamidic acid
CID 352760
(E)-4-[3-(dimethylazaniumyl)propylamino]-4-oxobut-2-enoate
CID 1549978

Frequently Asked Questions

What is the IUPAC name of 3-(but-2-enoylamino)propyl-(2-carboxyethyl)-dimethylazanium?
The IUPAC name of 3-(but-2-enoylamino)propyl-(2-carboxyethyl)-dimethylazanium (CID 141191410) is 3-(but-2-enoylamino)propyl-(2-carboxyethyl)-dimethylazanium.
What is the SMILES notation for 3-(but-2-enoylamino)propyl-(2-carboxyethyl)-dimethylazanium?
The canonical SMILES for 3-(but-2-enoylamino)propyl-(2-carboxyethyl)-dimethylazanium is CC=CC(=O)NCCC[N+](C)(C)CCC(=O)O.
What is the InChIKey of 3-(but-2-enoylamino)propyl-(2-carboxyethyl)-dimethylazanium?
The InChIKey is CCCNXHSPWFXZJN-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H22N2O3/c1-4-6-11(15)13-8-5-9-14(2,3)10-7-12(16)17/h4,6H,5,7-10H2,1-3H3,(H-,13,15,16,17)/p+1.
What are the key properties of 3-(but-2-enoylamino)propyl-(2-carboxyethyl)-dimethylazanium?
3-(but-2-enoylamino)propyl-(2-carboxyethyl)-dimethylazanium has a molecular weight of 243.33 g/mol, XLogP of 0.62, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(but-2-enoylamino)propyl-(2-carboxyethyl)-dimethylazanium is sourced from PubChem (CID 141191410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).