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

C12H24N2O3 — CID 89401686

IUPACdimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium;propanoate
SMILESC=C(C)C(=O)NCCC[NH+](C)C.CCC(=O)[O-]
InChIInChI=1S/C9H18N2O.C3H6O2/c1-8(2)9(12)10-6-5-7-11(3)4;1-2-3(4)5/h1,5-7H2,2-4H3,(H,10,12);2H2,1H3,(H,4,5)
InChIKeySPFLUXVESLMZTR-UHFFFAOYSA-N
MW244.33 g/mol
LogP-1.64
Rot. Bonds6

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

dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium;propanoate (PubChem CID 89401686) has the molecular formula C12H24N2O3 and a molecular weight of 244.33 g/mol. Its IUPAC name is dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium;propanoate.

Molecular Properties

Compound Namedimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium;propanoate
PubChem CID89401686
Molecular FormulaC12H24N2O3
Molecular Weight244.33 g/mol
Exact Mass244.18
IUPAC Namedimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium;propanoate
SMILESC=C(C)C(=O)NCCC[NH+](C)C.CCC(=O)[O-]
InChIInChI=1S/C9H18N2O.C3H6O2/c1-8(2)9(12)10-6-5-7-11(3)4;1-2-3(4)5/h1,5-7H2,2-4H3,(H,10,12);2H2,1H3,(H,4,5)
InChIKeySPFLUXVESLMZTR-UHFFFAOYSA-N
XLogP-1.64
TPSA73.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 5-1.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(3-(Dimethylamino)propyl)methacrylamide
CID 78882
Methacrylamidopropyltrimethylammonium chloride
CID 106428
N,N,N-trimethyl-3-[(2-methylacryloyl)amino]propan-1-aminium
CID 106429
N-(2-(dimethylamino)ethyl)methacrylamide
CID 83121
N-(3-Aminopropyl) methacrylamide
CID 2734954
Prop-2-enamide;trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium;chloride
CID 6453666
Poly(carboxybetaine acrylamide)
CID 12851415
Trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium chloride
CID 177404233
1-Propanaminium, N-(2-hydroxyethyl)-N,N-dimethyl-3-((2-methyl-1-oxo-2-propen-1-yl)amino)-, acetate (1:1)
CID 172680
3-(2-Methylprop-2-enoylamino)propylazanium
CID 7018867
2-Methacrylamidoethyl-trimethylammonium chloride
CID 9855811
N,N'-1,2-Ethanediylbis[2-methyl-2-propenamide]
CID 10313529

Frequently Asked Questions

What is the IUPAC name of dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium;propanoate?
The IUPAC name of dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium;propanoate (CID 89401686) is dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium;propanoate.
What is the SMILES notation for dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium;propanoate?
The canonical SMILES for dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium;propanoate is C=C(C)C(=O)NCCC[NH+](C)C.CCC(=O)[O-].
What is the InChIKey of dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium;propanoate?
The InChIKey is SPFLUXVESLMZTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O.C3H6O2/c1-8(2)9(12)10-6-5-7-11(3)4;1-2-3(4)5/h1,5-7H2,2-4H3,(H,10,12);2H2,1H3,(H,4,5).
What are the key properties of dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium;propanoate?
dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium;propanoate has a molecular weight of 244.33 g/mol, XLogP of -1.64, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium;propanoate is sourced from PubChem (CID 89401686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).