cyanoiminomethylideneazanide;1,3-didodecylimidazol-1-ium

C29H53N5 — CID 139144501

IUPACcyanoiminomethylideneazanide;1,3-didodecylimidazol-1-ium
SMILESCCCCCCCCCCCCn1cc[n+](CCCCCCCCCCCC)c1.N#CN=C=[N-]
InChIInChI=1S/C27H53N2.C2N3/c1-3-5-7-9-11-13-15-17-19-21-23-28-25-26-29(27-28)24-22-20-18-16-14-12-10-8-6-4-2;3-1-5-2-4/h25-27H,3-24H2,1-2H3;/q+1;-1
InChIKeyAMXVIZFOXJWDOI-UHFFFAOYSA-N
MW471.78 g/mol
LogP8.83
Rot. Bonds22

About cyanoiminomethylideneazanide;1,3-didodecylimidazol-1-ium

cyanoiminomethylideneazanide;1,3-didodecylimidazol-1-ium (PubChem CID 139144501) has the molecular formula C29H53N5 and a molecular weight of 471.78 g/mol. Its IUPAC name is cyanoiminomethylideneazanide;1,3-didodecylimidazol-1-ium.

Molecular Properties

Compound Namecyanoiminomethylideneazanide;1,3-didodecylimidazol-1-ium
PubChem CID139144501
Molecular FormulaC29H53N5
Molecular Weight471.78 g/mol
Exact Mass471.43
IUPAC Namecyanoiminomethylideneazanide;1,3-didodecylimidazol-1-ium
SMILESCCCCCCCCCCCCn1cc[n+](CCCCCCCCCCCC)c1.N#CN=C=[N-]
InChIInChI=1S/C27H53N2.C2N3/c1-3-5-7-9-11-13-15-17-19-21-23-28-25-26-29(27-28)24-22-20-18-16-14-12-10-8-6-4-2;3-1-5-2-4/h25-27H,3-24H2,1-2H3;/q+1;-1
InChIKeyAMXVIZFOXJWDOI-UHFFFAOYSA-N
XLogP8.83
TPSA67.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.78
LogP ≤ 58.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze cyanoiminomethylideneazanide;1,3-didodecylimidazol-1-ium 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

cyanoiminomethylideneazanide;1-decyl-3-methylimidazol-3-ium
CID 140581086
cyanoiminomethylideneazanide;1-heptyl-3-methylimidazol-3-ium;1-methyl-3-octylimidazol-1-ium
CID 157240334
1-tetradecyl-3-[6-(3-tetradecylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium
CID 102416106
1-hexadecyl-3-tridecylimidazol-3-ium
CID 87897288
1-dodecyl-3-undecylimidazol-3-ium
CID 87811099
1-icosyl-3-nonadecylimidazol-3-ium
CID 146315901
1-pentyl-3-tridecylimidazol-1-ium
CID 87806959
1-docosyl-3-octadecylimidazol-1-ium
CID 102417147
1-octadecyl-3-undecylimidazol-3-ium
CID 87896154
1-hexadecyl-3-tetradecylimidazol-1-ium bromide
CID 166517209
1,3-dioctylimidazol-1-ium bromide
CID 141246153
1,3-dioctylimidazol-1-ium fluoride
CID 141499000

Frequently Asked Questions

What is the IUPAC name of cyanoiminomethylideneazanide;1,3-didodecylimidazol-1-ium?
The IUPAC name of cyanoiminomethylideneazanide;1,3-didodecylimidazol-1-ium (CID 139144501) is cyanoiminomethylideneazanide;1,3-didodecylimidazol-1-ium.
What is the SMILES notation for cyanoiminomethylideneazanide;1,3-didodecylimidazol-1-ium?
The canonical SMILES for cyanoiminomethylideneazanide;1,3-didodecylimidazol-1-ium is CCCCCCCCCCCCn1cc[n+](CCCCCCCCCCCC)c1.N#CN=C=[N-].
What is the InChIKey of cyanoiminomethylideneazanide;1,3-didodecylimidazol-1-ium?
The InChIKey is AMXVIZFOXJWDOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H53N2.C2N3/c1-3-5-7-9-11-13-15-17-19-21-23-28-25-26-29(27-28)24-22-20-18-16-14-12-10-8-6-4-2;3-1-5-2-4/h25-27H,3-24H2,1-2H3;/q+1;-1.
What are the key properties of cyanoiminomethylideneazanide;1,3-didodecylimidazol-1-ium?
cyanoiminomethylideneazanide;1,3-didodecylimidazol-1-ium has a molecular weight of 471.78 g/mol, XLogP of 8.83, 22 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyanoiminomethylideneazanide;1,3-didodecylimidazol-1-ium is sourced from PubChem (CID 139144501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).