[2-cyano-3-[4-[hexadecyl(dimethyl)azaniumyl]butoxy]-3-oxoprop-1-enylidene]azanide

C26H47N3O2 — CID 100973172

IUPAC[2-cyano-3-[4-[hexadecyl(dimethyl)azaniumyl]butoxy]-3-oxoprop-1-enylidene]azanide
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)CCCCOC(=O)C(=C=[N-])C#N
InChIInChI=1S/C26H47N3O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-29(2,3)21-18-19-22-31-26(30)25(23-27)24-28/h4-22H2,1-3H3
InChIKeyLSXDUKDMNTXSTE-UHFFFAOYSA-N
MW433.68 g/mol
LogP6.56
Rot. Bonds21

About [2-cyano-3-[4-[hexadecyl(dimethyl)azaniumyl]butoxy]-3-oxoprop-1-enylidene]azanide

[2-cyano-3-[4-[hexadecyl(dimethyl)azaniumyl]butoxy]-3-oxoprop-1-enylidene]azanide (PubChem CID 100973172) has the molecular formula C26H47N3O2 and a molecular weight of 433.68 g/mol. Its IUPAC name is [2-cyano-3-[4-[hexadecyl(dimethyl)azaniumyl]butoxy]-3-oxoprop-1-enylidene]azanide.

Molecular Properties

Compound Name[2-cyano-3-[4-[hexadecyl(dimethyl)azaniumyl]butoxy]-3-oxoprop-1-enylidene]azanide
PubChem CID100973172
Molecular FormulaC26H47N3O2
Molecular Weight433.68 g/mol
Exact Mass433.37
IUPAC Name[2-cyano-3-[4-[hexadecyl(dimethyl)azaniumyl]butoxy]-3-oxoprop-1-enylidene]azanide
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)CCCCOC(=O)C(=C=[N-])C#N
InChIInChI=1S/C26H47N3O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-29(2,3)21-18-19-22-31-26(30)25(23-27)24-28/h4-22H2,1-3H3
InChIKeyLSXDUKDMNTXSTE-UHFFFAOYSA-N
XLogP6.56
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.68
LogP ≤ 56.56
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'}

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Related Compounds

[2-cyano-3-[2-[dimethyl(undecyl)azaniumyl]ethoxy]-3-oxoprop-1-enylidene]azanide
CID 132547921
(2-dodecoxy-2-oxoethyl)-[6-[(2-dodecoxy-2-oxoethyl)-dimethylazaniumyl]hexyl]-dimethylazanium chloride
CID 156594940
dodecyl-dimethyl-(4-prop-2-enoyloxybutyl)azanium
CID 139894448
dodecyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
CID 15616472
ditridecyl oxalate
CID 18377796
dodecyl-[2-[2-[dodecyl(dimethyl)azaniumyl]ethoxycarbonyloxy]ethyl]-dimethylazanium
CID 102200373
hexyl-dimethyl-(3-tetradecanoyloxypropyl)azanium
CID 87632186
octyl (Z)-2-cyano-3-hydroxybut-2-enoate
CID 88862683
hexadecyl-[2-[8-[2-[hexadecyl(dimethyl)azaniumyl]ethoxy]-8-oxooctanoyl]oxyethyl]-dimethylazanium dichloride
CID 175686305
decyl-hexyl-dimethylazanium chloride
CID 19369138
bis(hexadecyl-dimethyl-octadecylazanium) dichloride
CID 141075415
hexyl-icosyl-dimethylazanium chloride
CID 141083999

Frequently Asked Questions

What is the IUPAC name of [2-cyano-3-[4-[hexadecyl(dimethyl)azaniumyl]butoxy]-3-oxoprop-1-enylidene]azanide?
The IUPAC name of [2-cyano-3-[4-[hexadecyl(dimethyl)azaniumyl]butoxy]-3-oxoprop-1-enylidene]azanide (CID 100973172) is [2-cyano-3-[4-[hexadecyl(dimethyl)azaniumyl]butoxy]-3-oxoprop-1-enylidene]azanide.
What is the SMILES notation for [2-cyano-3-[4-[hexadecyl(dimethyl)azaniumyl]butoxy]-3-oxoprop-1-enylidene]azanide?
The canonical SMILES for [2-cyano-3-[4-[hexadecyl(dimethyl)azaniumyl]butoxy]-3-oxoprop-1-enylidene]azanide is CCCCCCCCCCCCCCCC[N+](C)(C)CCCCOC(=O)C(=C=[N-])C#N.
What is the InChIKey of [2-cyano-3-[4-[hexadecyl(dimethyl)azaniumyl]butoxy]-3-oxoprop-1-enylidene]azanide?
The InChIKey is LSXDUKDMNTXSTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H47N3O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-29(2,3)21-18-19-22-31-26(30)25(23-27)24-28/h4-22H2,1-3H3.
What are the key properties of [2-cyano-3-[4-[hexadecyl(dimethyl)azaniumyl]butoxy]-3-oxoprop-1-enylidene]azanide?
[2-cyano-3-[4-[hexadecyl(dimethyl)azaniumyl]butoxy]-3-oxoprop-1-enylidene]azanide has a molecular weight of 433.68 g/mol, XLogP of 6.56, 21 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-cyano-3-[4-[hexadecyl(dimethyl)azaniumyl]butoxy]-3-oxoprop-1-enylidene]azanide is sourced from PubChem (CID 100973172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).