sodium;5-(chloromethyl)-2-phenyl-1H-imidazole;2-(2-phenyl-1H-imidazol-5-yl)acetonitrile;cyanide;hydrochloride

C22H19Cl2N6Na — CID 159857019

IUPACsodium;5-(chloromethyl)-2-phenyl-1H-imidazole;2-(2-phenyl-1H-imidazol-5-yl)acetonitrile;cyanide;hydrochloride
SMILESCl.ClCc1cnc(-c2ccccc2)[nH]1.N#CCc1cnc(-c2ccccc2)[nH]1.[C-]#N.[Na+]
InChIInChI=1S/C11H9N3.C10H9ClN2.CN.ClH.Na/c12-7-6-10-8-13-11(14-10)9-4-2-1-3-5-9;11-6-9-7-12-10(13-9)8-4-2-1-3-5-8;1-2;;/h1-5,8H,6H2,(H,13,14);1-5,7H,6H2,(H,12,13);;1H;/q;;-1;;+1
InChIKeyWCPKINULUJVCMQ-UHFFFAOYSA-N
MW461.33 g/mol
LogP2.48
Rot. Bonds4

About sodium;5-(chloromethyl)-2-phenyl-1H-imidazole;2-(2-phenyl-1H-imidazol-5-yl)acetonitrile;cyanide;hydrochloride

sodium;5-(chloromethyl)-2-phenyl-1H-imidazole;2-(2-phenyl-1H-imidazol-5-yl)acetonitrile;cyanide;hydrochloride (PubChem CID 159857019) has the molecular formula C22H19Cl2N6Na and a molecular weight of 461.33 g/mol. Its IUPAC name is sodium;5-(chloromethyl)-2-phenyl-1H-imidazole;2-(2-phenyl-1H-imidazol-5-yl)acetonitrile;cyanide;hydrochloride.

Molecular Properties

Compound Namesodium;5-(chloromethyl)-2-phenyl-1H-imidazole;2-(2-phenyl-1H-imidazol-5-yl)acetonitrile;cyanide;hydrochloride
PubChem CID159857019
Molecular FormulaC22H19Cl2N6Na
Molecular Weight461.33 g/mol
Exact Mass460.09
IUPAC Namesodium;5-(chloromethyl)-2-phenyl-1H-imidazole;2-(2-phenyl-1H-imidazol-5-yl)acetonitrile;cyanide;hydrochloride
SMILESCl.ClCc1cnc(-c2ccccc2)[nH]1.N#CCc1cnc(-c2ccccc2)[nH]1.[C-]#N.[Na+]
InChIInChI=1S/C11H9N3.C10H9ClN2.CN.ClH.Na/c12-7-6-10-8-13-11(14-10)9-4-2-1-3-5-9;11-6-9-7-12-10(13-9)8-4-2-1-3-5-8;1-2;;/h1-5,8H,6H2,(H,13,14);1-5,7H,6H2,(H,12,13);;1H;/q;;-1;;+1
InChIKeyWCPKINULUJVCMQ-UHFFFAOYSA-N
XLogP2.48
TPSA104.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.33
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium;5-(chloromethyl)-2-phenyl-1H-imidazole;2-(2-phenyl-1H-imidazol-5-yl)acetonitrile;cyanide;hydrochloride?
The IUPAC name of sodium;5-(chloromethyl)-2-phenyl-1H-imidazole;2-(2-phenyl-1H-imidazol-5-yl)acetonitrile;cyanide;hydrochloride (CID 159857019) is sodium;5-(chloromethyl)-2-phenyl-1H-imidazole;2-(2-phenyl-1H-imidazol-5-yl)acetonitrile;cyanide;hydrochloride.
What is the SMILES notation for sodium;5-(chloromethyl)-2-phenyl-1H-imidazole;2-(2-phenyl-1H-imidazol-5-yl)acetonitrile;cyanide;hydrochloride?
The canonical SMILES for sodium;5-(chloromethyl)-2-phenyl-1H-imidazole;2-(2-phenyl-1H-imidazol-5-yl)acetonitrile;cyanide;hydrochloride is Cl.ClCc1cnc(-c2ccccc2)[nH]1.N#CCc1cnc(-c2ccccc2)[nH]1.[C-]#N.[Na+].
What is the InChIKey of sodium;5-(chloromethyl)-2-phenyl-1H-imidazole;2-(2-phenyl-1H-imidazol-5-yl)acetonitrile;cyanide;hydrochloride?
The InChIKey is WCPKINULUJVCMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3.C10H9ClN2.CN.ClH.Na/c12-7-6-10-8-13-11(14-10)9-4-2-1-3-5-9;11-6-9-7-12-10(13-9)8-4-2-1-3-5-8;1-2;;/h1-5,8H,6H2,(H,13,14);1-5,7H,6H2,(H,12,13);;1H;/q;;-1;;+1.
What are the key properties of sodium;5-(chloromethyl)-2-phenyl-1H-imidazole;2-(2-phenyl-1H-imidazol-5-yl)acetonitrile;cyanide;hydrochloride?
sodium;5-(chloromethyl)-2-phenyl-1H-imidazole;2-(2-phenyl-1H-imidazol-5-yl)acetonitrile;cyanide;hydrochloride has a molecular weight of 461.33 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;5-(chloromethyl)-2-phenyl-1H-imidazole;2-(2-phenyl-1H-imidazol-5-yl)acetonitrile;cyanide;hydrochloride is sourced from PubChem (CID 159857019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).