sodium;cyanocyanamide;1-ethyl-3-methylimidazol-3-ium;dichloride;hydrochloride

C8H13Cl3N5Na — CID 175312024

IUPACsodium;cyanocyanamide;1-ethyl-3-methylimidazol-3-ium;dichloride;hydrochloride
SMILESCCn1cc[n+](C)c1.Cl.N#CNC#N.[Cl-].[Cl-].[Na+]
InChIInChI=1S/C6H11N2.C2HN3.3ClH.Na/c1-3-8-5-4-7(2)6-8;3-1-5-2-4;;;;/h4-6H,3H2,1-2H3;5H;3*1H;/q+1;;;;;+1/p-2
InChIKeyVFPFCIIKMCYDRW-UHFFFAOYSA-L
MW308.58 g/mol
LogP-8.70
Rot. Bonds1

About sodium;cyanocyanamide;1-ethyl-3-methylimidazol-3-ium;dichloride;hydrochloride

sodium;cyanocyanamide;1-ethyl-3-methylimidazol-3-ium;dichloride;hydrochloride (PubChem CID 175312024) has the molecular formula C8H13Cl3N5Na and a molecular weight of 308.58 g/mol. Its IUPAC name is sodium;cyanocyanamide;1-ethyl-3-methylimidazol-3-ium;dichloride;hydrochloride.

Molecular Properties

Compound Namesodium;cyanocyanamide;1-ethyl-3-methylimidazol-3-ium;dichloride;hydrochloride
PubChem CID175312024
Molecular FormulaC8H13Cl3N5Na
Molecular Weight308.58 g/mol
Exact Mass307.01
IUPAC Namesodium;cyanocyanamide;1-ethyl-3-methylimidazol-3-ium;dichloride;hydrochloride
SMILESCCn1cc[n+](C)c1.Cl.N#CNC#N.[Cl-].[Cl-].[Na+]
InChIInChI=1S/C6H11N2.C2HN3.3ClH.Na/c1-3-8-5-4-7(2)6-8;3-1-5-2-4;;;;/h4-6H,3H2,1-2H3;5H;3*1H;/q+1;;;;;+1/p-2
InChIKeyVFPFCIIKMCYDRW-UHFFFAOYSA-L
XLogP-8.70
TPSA68.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.58
LogP ≤ 5-8.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

azane;1-ethyl-3-methylimidazol-3-ium;oxalonitrile
CID 175296554
1-ethyl-3-methylimidazol-3-ium;trihydroiodide
CID 175038579
dicyanoboranuide;1-ethyl-3-methylimidazol-3-ium
CID 173491123
cyanocyanamide;1-dodecyl-3-methylimidazol-3-ium
CID 87338806
CID 87529717
CID 87529717
tris(1-ethyl-3-methylimidazol-3-ium);phosphite
CID 140574396
2-cyanoethenylideneazanide;1-ethyl-3-methylimidazol-3-ium
CID 118798950
CID 87293185
CID 87293185
1-ethyl-3-methylimidazol-3-ium;trihydroxy(methyl)phosphanium
CID 157370817
bis(1-ethyl-3-methylimidazol-3-ium);sulfate
CID 87371593
1-butyl-3-methylimidazol-3-ium;cyanocyanamide;dicyanoazanium;iodo(dimethyl)borane
CID 161418518
1-ethyl-3-methylimidazol-3-ium;pyrimidin-2-amine;chloride
CID 88517074

Frequently Asked Questions

What is the IUPAC name of sodium;cyanocyanamide;1-ethyl-3-methylimidazol-3-ium;dichloride;hydrochloride?
The IUPAC name of sodium;cyanocyanamide;1-ethyl-3-methylimidazol-3-ium;dichloride;hydrochloride (CID 175312024) is sodium;cyanocyanamide;1-ethyl-3-methylimidazol-3-ium;dichloride;hydrochloride.
What is the SMILES notation for sodium;cyanocyanamide;1-ethyl-3-methylimidazol-3-ium;dichloride;hydrochloride?
The canonical SMILES for sodium;cyanocyanamide;1-ethyl-3-methylimidazol-3-ium;dichloride;hydrochloride is CCn1cc[n+](C)c1.Cl.N#CNC#N.[Cl-].[Cl-].[Na+].
What is the InChIKey of sodium;cyanocyanamide;1-ethyl-3-methylimidazol-3-ium;dichloride;hydrochloride?
The InChIKey is VFPFCIIKMCYDRW-UHFFFAOYSA-L. The full InChI is InChI=1S/C6H11N2.C2HN3.3ClH.Na/c1-3-8-5-4-7(2)6-8;3-1-5-2-4;;;;/h4-6H,3H2,1-2H3;5H;3*1H;/q+1;;;;;+1/p-2.
What are the key properties of sodium;cyanocyanamide;1-ethyl-3-methylimidazol-3-ium;dichloride;hydrochloride?
sodium;cyanocyanamide;1-ethyl-3-methylimidazol-3-ium;dichloride;hydrochloride has a molecular weight of 308.58 g/mol, XLogP of -8.70, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;cyanocyanamide;1-ethyl-3-methylimidazol-3-ium;dichloride;hydrochloride is sourced from PubChem (CID 175312024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).