4-[[(Z)-2-[12-imidazol-1-yldodecyl(methyl)amino]ethenyl]amino]butanenitrile

C22H39N5 — CID 126583918

IUPAC4-[[(Z)-2-[12-imidazol-1-yldodecyl(methyl)amino]ethenyl]amino]butanenitrile
SMILESCN(/C=C\NCCCC#N)CCCCCCCCCCCCn1ccnc1
InChIInChI=1S/C22H39N5/c1-26(20-16-24-15-11-10-14-23)18-12-8-6-4-2-3-5-7-9-13-19-27-21-17-25-22-27/h16-17,20-22,24H,2-13,15,18-19H2,1H3/b20-16-
InChIKeyCXXHCJQUCGRUAO-SILNSSARSA-N
MW373.59 g/mol
LogP5.08
Rot. Bonds18

About 4-[[(Z)-2-[12-imidazol-1-yldodecyl(methyl)amino]ethenyl]amino]butanenitrile

4-[[(Z)-2-[12-imidazol-1-yldodecyl(methyl)amino]ethenyl]amino]butanenitrile (PubChem CID 126583918) has the molecular formula C22H39N5 and a molecular weight of 373.59 g/mol. Its IUPAC name is 4-[[(Z)-2-[12-imidazol-1-yldodecyl(methyl)amino]ethenyl]amino]butanenitrile.

Molecular Properties

Compound Name4-[[(Z)-2-[12-imidazol-1-yldodecyl(methyl)amino]ethenyl]amino]butanenitrile
PubChem CID126583918
Molecular FormulaC22H39N5
Molecular Weight373.59 g/mol
Exact Mass373.32
IUPAC Name4-[[(Z)-2-[12-imidazol-1-yldodecyl(methyl)amino]ethenyl]amino]butanenitrile
SMILESCN(/C=C\NCCCC#N)CCCCCCCCCCCCn1ccnc1
InChIInChI=1S/C22H39N5/c1-26(20-16-24-15-11-10-14-23)18-12-8-6-4-2-3-5-7-9-13-19-27-21-17-25-22-27/h16-17,20-22,24H,2-13,15,18-19H2,1H3/b20-16-
InChIKeyCXXHCJQUCGRUAO-SILNSSARSA-N
XLogP5.08
TPSA56.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.59
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[[(Z)-2-[12-imidazol-1-yldodecyl(methyl)amino]ethenyl]amino]butanenitrile with MolForge

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Related Compounds

4-imidazol-1-ylbutanenitrile
CID 10855507
(Z)-N'-[6-[3-(4-imidazol-1-ylbutyl)imidazol-1-ium-1-yl]hexyl]-N,N'-dimethylethene-1,2-diamine
CID 89229330
1-(14-imidazol-1-yltetradecyl)imidazole;hydrochloride
CID 57391442
2-cyano-N-(6-imidazol-1-ylhexyl)acetamide
CID 110444916
N-ethenyl-3-imidazol-1-ylpropan-1-amine
CID 143541256
N'-(3-imidazol-1-ylpropyl)-N'-methylpentane-1,5-diamine
CID 107207249
1-(7-methyloctyl)imidazole
CID 59001100
3-[3-imidazol-1-ylpropyl(methyl)amino]propanoic acid
CID 61492835
1-nonylimidazole;hydrobromide
CID 175434544
(E)-3-(2-imidazol-1-ylethylamino)prop-2-enoic acid
CID 103247770
9-imidazol-1-yl-N-methylnonanamide
CID 12803322
1-[3-[[methyl(propan-2-yl)sulfamoyl]amino]propyl]imidazole
CID 56812922

Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-2-[12-imidazol-1-yldodecyl(methyl)amino]ethenyl]amino]butanenitrile?
The IUPAC name of 4-[[(Z)-2-[12-imidazol-1-yldodecyl(methyl)amino]ethenyl]amino]butanenitrile (CID 126583918) is 4-[[(Z)-2-[12-imidazol-1-yldodecyl(methyl)amino]ethenyl]amino]butanenitrile.
What is the SMILES notation for 4-[[(Z)-2-[12-imidazol-1-yldodecyl(methyl)amino]ethenyl]amino]butanenitrile?
The canonical SMILES for 4-[[(Z)-2-[12-imidazol-1-yldodecyl(methyl)amino]ethenyl]amino]butanenitrile is CN(/C=C\NCCCC#N)CCCCCCCCCCCCn1ccnc1.
What is the InChIKey of 4-[[(Z)-2-[12-imidazol-1-yldodecyl(methyl)amino]ethenyl]amino]butanenitrile?
The InChIKey is CXXHCJQUCGRUAO-SILNSSARSA-N. The full InChI is InChI=1S/C22H39N5/c1-26(20-16-24-15-11-10-14-23)18-12-8-6-4-2-3-5-7-9-13-19-27-21-17-25-22-27/h16-17,20-22,24H,2-13,15,18-19H2,1H3/b20-16-.
What are the key properties of 4-[[(Z)-2-[12-imidazol-1-yldodecyl(methyl)amino]ethenyl]amino]butanenitrile?
4-[[(Z)-2-[12-imidazol-1-yldodecyl(methyl)amino]ethenyl]amino]butanenitrile has a molecular weight of 373.59 g/mol, XLogP of 5.08, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(Z)-2-[12-imidazol-1-yldodecyl(methyl)amino]ethenyl]amino]butanenitrile is sourced from PubChem (CID 126583918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).