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

C12H23N2O3+ — CID 12851418

IUPAC2-carboxyethyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium
SMILESC=C(C)C(=O)NCCC[N+](C)(C)CCC(=O)O
InChIInChI=1S/C12H22N2O3/c1-10(2)12(17)13-7-5-8-14(3,4)9-6-11(15)16/h1,5-9H2,2-4H3,(H-,13,15,16,17)/p+1
InChIKeyZXKSSAXYKYXUTK-UHFFFAOYSA-O
MW243.33 g/mol
LogP0.62
Rot. Bonds8

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

2-carboxyethyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium (PubChem CID 12851418) has the molecular formula C12H23N2O3+ and a molecular weight of 243.33 g/mol. Its IUPAC name is 2-carboxyethyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium.

Molecular Properties

Compound Name2-carboxyethyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium
PubChem CID12851418
Molecular FormulaC12H23N2O3+
Molecular Weight243.33 g/mol
Exact Mass243.17
IUPAC Name2-carboxyethyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium
SMILESC=C(C)C(=O)NCCC[N+](C)(C)CCC(=O)O
InChIInChI=1S/C12H22N2O3/c1-10(2)12(17)13-7-5-8-14(3,4)9-6-11(15)16/h1,5-9H2,2-4H3,(H-,13,15,16,17)/p+1
InChIKeyZXKSSAXYKYXUTK-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'}

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Related Compounds

Poly(carboxybetaine acrylamide)
CID 12851415
1-Propanaminium, N-(2-hydroxyethyl)-N,N-dimethyl-3-((2-methyl-1-oxo-2-propen-1-yl)amino)-, acetate (1:1)
CID 172680
2-Carboxyethyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium
CID 12851416
N-methacryloyl-beta-alanine
CID 22483843
N-(N,N-dicarboxymethylaminopropyl)methacrylamide
CID 129856324
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
(Carboxymethyl)dimethyl-3-((2-methyl-1-oxoallyl)amino)propylammonium hydroxide
CID 3019213
(3-Methoxy-3-oxopropyl)-dimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium chloride
CID 134926724
(3-Methoxy-3-oxopropyl)-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium chloride
CID 134994267
Carboxymethyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium
CID 3019214
N-(Carboxymethyl)-N,N-dimethyl-3-[(methacryloyl)amino]-1-propanaminium, inner salt
CID 11368171

Frequently Asked Questions

What is the IUPAC name of 2-carboxyethyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium?
The IUPAC name of 2-carboxyethyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium (CID 12851418) is 2-carboxyethyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium.
What is the SMILES notation for 2-carboxyethyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium?
The canonical SMILES for 2-carboxyethyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium is C=C(C)C(=O)NCCC[N+](C)(C)CCC(=O)O.
What is the InChIKey of 2-carboxyethyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium?
The InChIKey is ZXKSSAXYKYXUTK-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H22N2O3/c1-10(2)12(17)13-7-5-8-14(3,4)9-6-11(15)16/h1,5-9H2,2-4H3,(H-,13,15,16,17)/p+1.
What are the key properties of 2-carboxyethyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium?
2-carboxyethyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium 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 2-carboxyethyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium is sourced from PubChem (CID 12851418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).