2-[(E)-[4-[(E)-2-(1,3-dimethylimidazol-1-ium-2-yl)ethenyl]phenyl]methylideneamino]-1-hydroxyguanidine;bromide;hydrobromide

C15H20Br2N6O — CID 172986417

IUPAC2-[(E)-[4-[(E)-2-(1,3-dimethylimidazol-1-ium-2-yl)ethenyl]phenyl]methylideneamino]-1-hydroxyguanidine;bromide;hydrobromide
SMILESBr.Cn1cc[n+](C)c1/C=C/c1ccc(/C=N/N=C(N)NO)cc1.[Br-]
InChIInChI=1S/C15H18N6O.2BrH/c1-20-9-10-21(2)14(20)8-7-12-3-5-13(6-4-12)11-17-18-15(16)19-22;;/h3-11H,1-2H3,(H3,16,17,18,19,22);2*1H
InChIKeyQOWRUPKQYVFCCE-UHFFFAOYSA-N
MW460.17 g/mol
LogP-1.77
Rot. Bonds4

About 2-[(E)-[4-[(E)-2-(1,3-dimethylimidazol-1-ium-2-yl)ethenyl]phenyl]methylideneamino]-1-hydroxyguanidine;bromide;hydrobromide

2-[(E)-[4-[(E)-2-(1,3-dimethylimidazol-1-ium-2-yl)ethenyl]phenyl]methylideneamino]-1-hydroxyguanidine;bromide;hydrobromide (PubChem CID 172986417) has the molecular formula C15H20Br2N6O and a molecular weight of 460.17 g/mol. Its IUPAC name is 2-[(E)-[4-[(E)-2-(1,3-dimethylimidazol-1-ium-2-yl)ethenyl]phenyl]methylideneamino]-1-hydroxyguanidine;bromide;hydrobromide.

Molecular Properties

Compound Name2-[(E)-[4-[(E)-2-(1,3-dimethylimidazol-1-ium-2-yl)ethenyl]phenyl]methylideneamino]-1-hydroxyguanidine;bromide;hydrobromide
PubChem CID172986417
Molecular FormulaC15H20Br2N6O
Molecular Weight460.17 g/mol
Exact Mass458.01
IUPAC Name2-[(E)-[4-[(E)-2-(1,3-dimethylimidazol-1-ium-2-yl)ethenyl]phenyl]methylideneamino]-1-hydroxyguanidine;bromide;hydrobromide
SMILESBr.Cn1cc[n+](C)c1/C=C/c1ccc(/C=N/N=C(N)NO)cc1.[Br-]
InChIInChI=1S/C15H18N6O.2BrH/c1-20-9-10-21(2)14(20)8-7-12-3-5-13(6-4-12)11-17-18-15(16)19-22;;/h3-11H,1-2H3,(H3,16,17,18,19,22);2*1H
InChIKeyQOWRUPKQYVFCCE-UHFFFAOYSA-N
XLogP-1.77
TPSA91.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.17
LogP ≤ 5-1.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[4-[(E)-2-(1,3-dimethylimidazol-1-ium-2-yl)ethenyl]phenyl]methylideneamino]-1-hydroxyguanidine;bromide;hydrobromide?
The IUPAC name of 2-[(E)-[4-[(E)-2-(1,3-dimethylimidazol-1-ium-2-yl)ethenyl]phenyl]methylideneamino]-1-hydroxyguanidine;bromide;hydrobromide (CID 172986417) is 2-[(E)-[4-[(E)-2-(1,3-dimethylimidazol-1-ium-2-yl)ethenyl]phenyl]methylideneamino]-1-hydroxyguanidine;bromide;hydrobromide.
What is the SMILES notation for 2-[(E)-[4-[(E)-2-(1,3-dimethylimidazol-1-ium-2-yl)ethenyl]phenyl]methylideneamino]-1-hydroxyguanidine;bromide;hydrobromide?
The canonical SMILES for 2-[(E)-[4-[(E)-2-(1,3-dimethylimidazol-1-ium-2-yl)ethenyl]phenyl]methylideneamino]-1-hydroxyguanidine;bromide;hydrobromide is Br.Cn1cc[n+](C)c1/C=C/c1ccc(/C=N/N=C(N)NO)cc1.[Br-].
What is the InChIKey of 2-[(E)-[4-[(E)-2-(1,3-dimethylimidazol-1-ium-2-yl)ethenyl]phenyl]methylideneamino]-1-hydroxyguanidine;bromide;hydrobromide?
The InChIKey is QOWRUPKQYVFCCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N6O.2BrH/c1-20-9-10-21(2)14(20)8-7-12-3-5-13(6-4-12)11-17-18-15(16)19-22;;/h3-11H,1-2H3,(H3,16,17,18,19,22);2*1H.
What are the key properties of 2-[(E)-[4-[(E)-2-(1,3-dimethylimidazol-1-ium-2-yl)ethenyl]phenyl]methylideneamino]-1-hydroxyguanidine;bromide;hydrobromide?
2-[(E)-[4-[(E)-2-(1,3-dimethylimidazol-1-ium-2-yl)ethenyl]phenyl]methylideneamino]-1-hydroxyguanidine;bromide;hydrobromide has a molecular weight of 460.17 g/mol, XLogP of -1.77, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[4-[(E)-2-(1,3-dimethylimidazol-1-ium-2-yl)ethenyl]phenyl]methylideneamino]-1-hydroxyguanidine;bromide;hydrobromide is sourced from PubChem (CID 172986417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).