N-(1,3-dimethylimidazol-1-ium-2-yl)imino-N'-[(1,3-dimethylimidazol-2-ylidene)amino]ethanimidamide chloride

C12H19ClN8 — CID 87206316

IUPACN-(1,3-dimethylimidazol-1-ium-2-yl)imino-N'-[(1,3-dimethylimidazol-2-ylidene)amino]ethanimidamide chloride
SMILESCC(=N/N=c1n(C)ccn1C)/N=N/c1n(C)cc[n+]1C.[Cl-]
InChIInChI=1S/C12H19N8.ClH/c1-10(13-15-11-17(2)6-7-18(11)3)14-16-12-19(4)8-9-20(12)5;/h6-9H,1-5H3;1H/q+1;/p-1
InChIKeyHWOHGASEBZARKV-UHFFFAOYSA-M
MW310.79 g/mol
LogP-2.45
Rot. Bonds2

About N-(1,3-dimethylimidazol-1-ium-2-yl)imino-N'-[(1,3-dimethylimidazol-2-ylidene)amino]ethanimidamide chloride

N-(1,3-dimethylimidazol-1-ium-2-yl)imino-N'-[(1,3-dimethylimidazol-2-ylidene)amino]ethanimidamide chloride (PubChem CID 87206316) has the molecular formula C12H19ClN8 and a molecular weight of 310.79 g/mol. Its IUPAC name is N-(1,3-dimethylimidazol-1-ium-2-yl)imino-N'-[(1,3-dimethylimidazol-2-ylidene)amino]ethanimidamide chloride.

Molecular Properties

Compound NameN-(1,3-dimethylimidazol-1-ium-2-yl)imino-N'-[(1,3-dimethylimidazol-2-ylidene)amino]ethanimidamide chloride
PubChem CID87206316
Molecular FormulaC12H19ClN8
Molecular Weight310.79 g/mol
Exact Mass310.14
IUPAC NameN-(1,3-dimethylimidazol-1-ium-2-yl)imino-N'-[(1,3-dimethylimidazol-2-ylidene)amino]ethanimidamide chloride
SMILESCC(=N/N=c1n(C)ccn1C)/N=N/c1n(C)cc[n+]1C.[Cl-]
InChIInChI=1S/C12H19N8.ClH/c1-10(13-15-11-17(2)6-7-18(11)3)14-16-12-19(4)8-9-20(12)5;/h6-9H,1-5H3;1H/q+1;/p-1
InChIKeyHWOHGASEBZARKV-UHFFFAOYSA-M
XLogP-2.45
TPSA68.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.79
LogP ≤ 5-2.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-dimethylimidazol-1-ium-2-yl)imino-N'-[(1,3-dimethylimidazol-2-ylidene)amino]ethanimidamide chloride?
The IUPAC name of N-(1,3-dimethylimidazol-1-ium-2-yl)imino-N'-[(1,3-dimethylimidazol-2-ylidene)amino]ethanimidamide chloride (CID 87206316) is N-(1,3-dimethylimidazol-1-ium-2-yl)imino-N'-[(1,3-dimethylimidazol-2-ylidene)amino]ethanimidamide chloride.
What is the SMILES notation for N-(1,3-dimethylimidazol-1-ium-2-yl)imino-N'-[(1,3-dimethylimidazol-2-ylidene)amino]ethanimidamide chloride?
The canonical SMILES for N-(1,3-dimethylimidazol-1-ium-2-yl)imino-N'-[(1,3-dimethylimidazol-2-ylidene)amino]ethanimidamide chloride is CC(=N/N=c1n(C)ccn1C)/N=N/c1n(C)cc[n+]1C.[Cl-].
What is the InChIKey of N-(1,3-dimethylimidazol-1-ium-2-yl)imino-N'-[(1,3-dimethylimidazol-2-ylidene)amino]ethanimidamide chloride?
The InChIKey is HWOHGASEBZARKV-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H19N8.ClH/c1-10(13-15-11-17(2)6-7-18(11)3)14-16-12-19(4)8-9-20(12)5;/h6-9H,1-5H3;1H/q+1;/p-1.
What are the key properties of N-(1,3-dimethylimidazol-1-ium-2-yl)imino-N'-[(1,3-dimethylimidazol-2-ylidene)amino]ethanimidamide chloride?
N-(1,3-dimethylimidazol-1-ium-2-yl)imino-N'-[(1,3-dimethylimidazol-2-ylidene)amino]ethanimidamide chloride has a molecular weight of 310.79 g/mol, XLogP of -2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dimethylimidazol-1-ium-2-yl)imino-N'-[(1,3-dimethylimidazol-2-ylidene)amino]ethanimidamide chloride is sourced from PubChem (CID 87206316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).