[2-cyano-3-[2-[dimethyl(undecyl)azaniumyl]ethoxy]-3-oxoprop-1-enylidene]azanide

C19H33N3O2 — CID 132547921

IUPAC[2-cyano-3-[2-[dimethyl(undecyl)azaniumyl]ethoxy]-3-oxoprop-1-enylidene]azanide
SMILESCCCCCCCCCCC[N+](C)(C)CCOC(=O)C(=C=[N-])C#N
InChIInChI=1S/C19H33N3O2/c1-4-5-6-7-8-9-10-11-12-13-22(2,3)14-15-24-19(23)18(16-20)17-21/h4-15H2,1-3H3
InChIKeyDZNYCAFDZZZBNH-UHFFFAOYSA-N
MW335.49 g/mol
LogP3.83
Rot. Bonds14

About [2-cyano-3-[2-[dimethyl(undecyl)azaniumyl]ethoxy]-3-oxoprop-1-enylidene]azanide

[2-cyano-3-[2-[dimethyl(undecyl)azaniumyl]ethoxy]-3-oxoprop-1-enylidene]azanide (PubChem CID 132547921) has the molecular formula C19H33N3O2 and a molecular weight of 335.49 g/mol. Its IUPAC name is [2-cyano-3-[2-[dimethyl(undecyl)azaniumyl]ethoxy]-3-oxoprop-1-enylidene]azanide.

Molecular Properties

Compound Name[2-cyano-3-[2-[dimethyl(undecyl)azaniumyl]ethoxy]-3-oxoprop-1-enylidene]azanide
PubChem CID132547921
Molecular FormulaC19H33N3O2
Molecular Weight335.49 g/mol
Exact Mass335.26
IUPAC Name[2-cyano-3-[2-[dimethyl(undecyl)azaniumyl]ethoxy]-3-oxoprop-1-enylidene]azanide
SMILESCCCCCCCCCCC[N+](C)(C)CCOC(=O)C(=C=[N-])C#N
InChIInChI=1S/C19H33N3O2/c1-4-5-6-7-8-9-10-11-12-13-22(2,3)14-15-24-19(23)18(16-20)17-21/h4-15H2,1-3H3
InChIKeyDZNYCAFDZZZBNH-UHFFFAOYSA-N
XLogP3.83
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.49
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [2-cyano-3-[2-[dimethyl(undecyl)azaniumyl]ethoxy]-3-oxoprop-1-enylidene]azanide 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

[2-cyano-3-[4-[hexadecyl(dimethyl)azaniumyl]butoxy]-3-oxoprop-1-enylidene]azanide
CID 100973172
dodecyl-[2-[2-[dodecyl(dimethyl)azaniumyl]ethoxycarbonyloxy]ethyl]-dimethylazanium
CID 102200373
dodecyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
CID 15616472
hexadecyl-[2-[8-[2-[hexadecyl(dimethyl)azaniumyl]ethoxy]-8-oxooctanoyl]oxyethyl]-dimethylazanium dichloride
CID 175686305
2-acetyloxyethyl-dimethyl-tetradecylazanium bromide
CID 14625468
2-acetyloxyethyl-dimethyl-pentylazanium
CID 71364720
hexadecyl-[2-[9-[2-[hexadecyl(dimethyl)azaniumyl]ethoxy]-9-oxononanoyl]oxyethyl]-dimethylazanium
CID 11766379
2-[7-[2-[dimethyl(octyl)azaniumyl]ethoxy]-7-oxoheptanoyl]oxyethyl-dimethyl-octylazanium
CID 10259092
2-[6-[2-[dimethyl(tetradecyl)azaniumyl]ethoxy]-6-oxohexanoyl]oxyethyl-dimethyl-tetradecylazanium dibromide
CID 10259942
dodecyl-dimethyl-[2-(2-sulfanylacetyl)oxyethyl]azanium
CID 102448520
hexyl-[2-[6-[2-[hexyl(dimethyl)azaniumyl]ethoxy]-6-oxohexanoyl]oxyethyl]-dimethylazanium dibromide
CID 10008992
dodecyl-[2-[10-[2-[dodecyl(dimethyl)azaniumyl]ethoxy]-10-oxodecanoyl]oxyethyl]-dimethylazanium dibromide
CID 10440557

Frequently Asked Questions

What is the IUPAC name of [2-cyano-3-[2-[dimethyl(undecyl)azaniumyl]ethoxy]-3-oxoprop-1-enylidene]azanide?
The IUPAC name of [2-cyano-3-[2-[dimethyl(undecyl)azaniumyl]ethoxy]-3-oxoprop-1-enylidene]azanide (CID 132547921) is [2-cyano-3-[2-[dimethyl(undecyl)azaniumyl]ethoxy]-3-oxoprop-1-enylidene]azanide.
What is the SMILES notation for [2-cyano-3-[2-[dimethyl(undecyl)azaniumyl]ethoxy]-3-oxoprop-1-enylidene]azanide?
The canonical SMILES for [2-cyano-3-[2-[dimethyl(undecyl)azaniumyl]ethoxy]-3-oxoprop-1-enylidene]azanide is CCCCCCCCCCC[N+](C)(C)CCOC(=O)C(=C=[N-])C#N.
What is the InChIKey of [2-cyano-3-[2-[dimethyl(undecyl)azaniumyl]ethoxy]-3-oxoprop-1-enylidene]azanide?
The InChIKey is DZNYCAFDZZZBNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N3O2/c1-4-5-6-7-8-9-10-11-12-13-22(2,3)14-15-24-19(23)18(16-20)17-21/h4-15H2,1-3H3.
What are the key properties of [2-cyano-3-[2-[dimethyl(undecyl)azaniumyl]ethoxy]-3-oxoprop-1-enylidene]azanide?
[2-cyano-3-[2-[dimethyl(undecyl)azaniumyl]ethoxy]-3-oxoprop-1-enylidene]azanide has a molecular weight of 335.49 g/mol, XLogP of 3.83, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-cyano-3-[2-[dimethyl(undecyl)azaniumyl]ethoxy]-3-oxoprop-1-enylidene]azanide is sourced from PubChem (CID 132547921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).