bis[2-(prop-2-enoylamino)ethyl] 1-methylpyridin-1-ium-3,5-dicarboxylate;ethane

C22H34N3O6+ — CID 144594754

IUPACbis[2-(prop-2-enoylamino)ethyl] 1-methylpyridin-1-ium-3,5-dicarboxylate;ethane
SMILESC=CC(=O)NCCOC(=O)c1cc(C(=O)OCCNC(=O)C=C)c[n+](C)c1.CC.CC
InChIInChI=1S/C18H21N3O6.2C2H6/c1-4-15(22)19-6-8-26-17(24)13-10-14(12-21(3)11-13)18(25)27-9-7-20-16(23)5-2;2*1-2/h4-5,10-12H,1-2,6-9H2,3H3,(H-,19,20,22,23);2*1-2H3/p+1
InChIKeyGLUIKJLFPOIXFY-UHFFFAOYSA-O
MW436.53 g/mol
LogP1.48
Rot. Bonds10

About bis[2-(prop-2-enoylamino)ethyl] 1-methylpyridin-1-ium-3,5-dicarboxylate;ethane

bis[2-(prop-2-enoylamino)ethyl] 1-methylpyridin-1-ium-3,5-dicarboxylate;ethane (PubChem CID 144594754) has the molecular formula C22H34N3O6+ and a molecular weight of 436.53 g/mol. Its IUPAC name is bis[2-(prop-2-enoylamino)ethyl] 1-methylpyridin-1-ium-3,5-dicarboxylate;ethane.

Molecular Properties

Compound Namebis[2-(prop-2-enoylamino)ethyl] 1-methylpyridin-1-ium-3,5-dicarboxylate;ethane
PubChem CID144594754
Molecular FormulaC22H34N3O6+
Molecular Weight436.53 g/mol
Exact Mass436.24
IUPAC Namebis[2-(prop-2-enoylamino)ethyl] 1-methylpyridin-1-ium-3,5-dicarboxylate;ethane
SMILESC=CC(=O)NCCOC(=O)c1cc(C(=O)OCCNC(=O)C=C)c[n+](C)c1.CC.CC
InChIInChI=1S/C18H21N3O6.2C2H6/c1-4-15(22)19-6-8-26-17(24)13-10-14(12-21(3)11-13)18(25)27-9-7-20-16(23)5-2;2*1-2/h4-5,10-12H,1-2,6-9H2,3H3,(H-,19,20,22,23);2*1-2H3/p+1
InChIKeyGLUIKJLFPOIXFY-UHFFFAOYSA-O
XLogP1.48
TPSA114.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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_1', 'substructure': 'N/A'}

Analyze bis[2-(prop-2-enoylamino)ethyl] 1-methylpyridin-1-ium-3,5-dicarboxylate;ethane 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

Nicametate
CID 71650
5-(Ethoxycarbonyl)pyridine-3-carboxylic acid
CID 1214446
Dimethyl pyridine-3,5-dicarboxylate
CID 78339
2-((2-Methoxyethyl)amino)-2-oxoethyl 2-(methylthio)nicotinate
CID 2110639
Methyl 2-[2-(6-chloropyridine-3-carbonyloxy)acetamido]acetate
CID 2423776
3,5-Pyridinedicarboxylic acid, diisopropyl ester
CID 62520
2-(4-Morpholinyl)ethyl nicotinate
CID 786453
3,5-Pyridinedicarboxylic acid, 3,5-diethyl ester
CID 78340
Trimethyl-[2-(pyridine-3-carbonyloxy)ethyl]azanium
CID 199845
2-(Dimethylamino)ethyl 3-pyridinecarboxylate
CID 30862
SG 103
CID 36677
Choline, chloride, nicotinate
CID 199844

Frequently Asked Questions

What is the IUPAC name of bis[2-(prop-2-enoylamino)ethyl] 1-methylpyridin-1-ium-3,5-dicarboxylate;ethane?
The IUPAC name of bis[2-(prop-2-enoylamino)ethyl] 1-methylpyridin-1-ium-3,5-dicarboxylate;ethane (CID 144594754) is bis[2-(prop-2-enoylamino)ethyl] 1-methylpyridin-1-ium-3,5-dicarboxylate;ethane.
What is the SMILES notation for bis[2-(prop-2-enoylamino)ethyl] 1-methylpyridin-1-ium-3,5-dicarboxylate;ethane?
The canonical SMILES for bis[2-(prop-2-enoylamino)ethyl] 1-methylpyridin-1-ium-3,5-dicarboxylate;ethane is C=CC(=O)NCCOC(=O)c1cc(C(=O)OCCNC(=O)C=C)c[n+](C)c1.CC.CC.
What is the InChIKey of bis[2-(prop-2-enoylamino)ethyl] 1-methylpyridin-1-ium-3,5-dicarboxylate;ethane?
The InChIKey is GLUIKJLFPOIXFY-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H21N3O6.2C2H6/c1-4-15(22)19-6-8-26-17(24)13-10-14(12-21(3)11-13)18(25)27-9-7-20-16(23)5-2;2*1-2/h4-5,10-12H,1-2,6-9H2,3H3,(H-,19,20,22,23);2*1-2H3/p+1.
What are the key properties of bis[2-(prop-2-enoylamino)ethyl] 1-methylpyridin-1-ium-3,5-dicarboxylate;ethane?
bis[2-(prop-2-enoylamino)ethyl] 1-methylpyridin-1-ium-3,5-dicarboxylate;ethane has a molecular weight of 436.53 g/mol, XLogP of 1.48, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(prop-2-enoylamino)ethyl] 1-methylpyridin-1-ium-3,5-dicarboxylate;ethane is sourced from PubChem (CID 144594754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).