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

C11H21N2O3+ — CID 12851416

IUPAC2-carboxyethyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium
SMILESC=CC(=O)NCCC[N+](C)(C)CCC(=O)O
InChIInChI=1S/C11H20N2O3/c1-4-10(14)12-7-5-8-13(2,3)9-6-11(15)16/h4H,1,5-9H2,2-3H3,(H-,12,14,15,16)/p+1
InChIKeyQAQMTHGHDYCNSJ-UHFFFAOYSA-O
MW229.30 g/mol
LogP0.23
Rot. Bonds8

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

2-carboxyethyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium (PubChem CID 12851416) has the molecular formula C11H21N2O3+ and a molecular weight of 229.30 g/mol. Its IUPAC name is 2-carboxyethyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium.

Molecular Properties

Compound Name2-carboxyethyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium
PubChem CID12851416
Molecular FormulaC11H21N2O3+
Molecular Weight229.30 g/mol
Exact Mass229.15
IUPAC Name2-carboxyethyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium
SMILESC=CC(=O)NCCC[N+](C)(C)CCC(=O)O
InChIInChI=1S/C11H20N2O3/c1-4-10(14)12-7-5-8-13(2,3)9-6-11(15)16/h4H,1,5-9H2,2-3H3,(H-,12,14,15,16)/p+1
InChIKeyQAQMTHGHDYCNSJ-UHFFFAOYSA-O
XLogP0.23
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
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': '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

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
N-acryloyl-beta-alanine
CID 324231
2-Carboxyethyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium
CID 12851418
Prop-2-enoic acid;trimethyl-[3-(prop-2-enoylamino)propyl]azanium;chloride
CID 87589082
N-[3-(dimethylamino)propyl]-2-methylprop-2-enamide;prop-2-enoic acid
CID 160022088
Prop-2-enoic acid;trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium;chloride
CID 161166447
3-[(3-Acrylamidopropyl)dimethylammonium] propanoate
CID 169093048
(Z)-4-[3-(dimethylamino)propylamino]-4-oxobut-2-enoic acid
CID 1549977
N-(3-Dimethylaminopropyl)maleamidic acid
CID 352760

Frequently Asked Questions

What is the IUPAC name of 2-carboxyethyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium?
The IUPAC name of 2-carboxyethyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium (CID 12851416) is 2-carboxyethyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium.
What is the SMILES notation for 2-carboxyethyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium?
The canonical SMILES for 2-carboxyethyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium is C=CC(=O)NCCC[N+](C)(C)CCC(=O)O.
What is the InChIKey of 2-carboxyethyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium?
The InChIKey is QAQMTHGHDYCNSJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H20N2O3/c1-4-10(14)12-7-5-8-13(2,3)9-6-11(15)16/h4H,1,5-9H2,2-3H3,(H-,12,14,15,16)/p+1.
What are the key properties of 2-carboxyethyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium?
2-carboxyethyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium has a molecular weight of 229.30 g/mol, XLogP of 0.23, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxyethyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium is sourced from PubChem (CID 12851416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).