cyanocyanamide;1-dodecyl-3-methylimidazol-3-ium

C18H32N5+ — CID 87338806

IUPACcyanocyanamide;1-dodecyl-3-methylimidazol-3-ium
SMILESCCCCCCCCCCCCn1cc[n+](C)c1.N#CNC#N
InChIInChI=1S/C16H31N2.C2HN3/c1-3-4-5-6-7-8-9-10-11-12-13-18-15-14-17(2)16-18;3-1-5-2-4/h14-16H,3-13H2,1-2H3;5H/q+1;
InChIKeyREUNGIVQDBJAGK-UHFFFAOYSA-N
MW318.49 g/mol
LogP3.77
Rot. Bonds11

About cyanocyanamide;1-dodecyl-3-methylimidazol-3-ium

cyanocyanamide;1-dodecyl-3-methylimidazol-3-ium (PubChem CID 87338806) has the molecular formula C18H32N5+ and a molecular weight of 318.49 g/mol. Its IUPAC name is cyanocyanamide;1-dodecyl-3-methylimidazol-3-ium.

Molecular Properties

Compound Namecyanocyanamide;1-dodecyl-3-methylimidazol-3-ium
PubChem CID87338806
Molecular FormulaC18H32N5+
Molecular Weight318.49 g/mol
Exact Mass318.27
IUPAC Namecyanocyanamide;1-dodecyl-3-methylimidazol-3-ium
SMILESCCCCCCCCCCCCn1cc[n+](C)c1.N#CNC#N
InChIInChI=1S/C16H31N2.C2HN3/c1-3-4-5-6-7-8-9-10-11-12-13-18-15-14-17(2)16-18;3-1-5-2-4/h14-16H,3-13H2,1-2H3;5H/q+1;
InChIKeyREUNGIVQDBJAGK-UHFFFAOYSA-N
XLogP3.77
TPSA68.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.49
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-decyl-3-methylimidazol-3-ium thiocyanate
CID 23105183
1-heptyl-3-methylimidazol-3-ium chloride
CID 87431779
1-decyl-3-methylimidazol-3-ium hydroxide
CID 162364634
1-icosyl-3-methylimidazol-3-ium bromide
CID 141143655
1-methyl-3-nonadecylimidazol-1-ium chloride
CID 10452646
1-dotetracontyl-3-methylimidazol-3-ium chloride
CID 141281431
octakis(1-decyl-3-methylimidazol-3-ium);tetrakis(dioxidoboranylformonitrile)
CID 173015539
1-methyl-3-pentylimidazol-1-ium iodide
CID 11403236
1-butyl-3-methylimidazol-3-ium;tetrahydrate
CID 175081123
1-butyl-3-methylimidazol-3-ium;cyanocyanamide;dicyanoazanium;iodo(dimethyl)borane
CID 161418518
1-dodecyl-3-methylimidazol-3-ium tetrafluoroborate
CID 46226173
cyanoiminomethylideneazanide;1-decyl-3-methylimidazol-3-ium
CID 140581086

Frequently Asked Questions

What is the IUPAC name of cyanocyanamide;1-dodecyl-3-methylimidazol-3-ium?
The IUPAC name of cyanocyanamide;1-dodecyl-3-methylimidazol-3-ium (CID 87338806) is cyanocyanamide;1-dodecyl-3-methylimidazol-3-ium.
What is the SMILES notation for cyanocyanamide;1-dodecyl-3-methylimidazol-3-ium?
The canonical SMILES for cyanocyanamide;1-dodecyl-3-methylimidazol-3-ium is CCCCCCCCCCCCn1cc[n+](C)c1.N#CNC#N.
What is the InChIKey of cyanocyanamide;1-dodecyl-3-methylimidazol-3-ium?
The InChIKey is REUNGIVQDBJAGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N2.C2HN3/c1-3-4-5-6-7-8-9-10-11-12-13-18-15-14-17(2)16-18;3-1-5-2-4/h14-16H,3-13H2,1-2H3;5H/q+1;.
What are the key properties of cyanocyanamide;1-dodecyl-3-methylimidazol-3-ium?
cyanocyanamide;1-dodecyl-3-methylimidazol-3-ium has a molecular weight of 318.49 g/mol, XLogP of 3.77, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyanocyanamide;1-dodecyl-3-methylimidazol-3-ium is sourced from PubChem (CID 87338806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).