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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Related Compounds

1-[[4-[2-(1,3-dimethylimidazol-1-ium-2-yl)ethenyl]phenyl]methylideneamino]-2-ethylguanidine
CID 74998952
2-[(E)-[4-[(E)-2-(1,6-dimethylimidazo[1,2-a]pyridin-4-ium-2-yl)ethenyl]phenyl]methylideneamino]-1-hydroxyguanidine;bromide;hydrobromide
CID 53323024
2-[(4-bromophenyl)methylideneamino]-1-hydroxyguanidine
CID 72952246
2-[(E)-(4-chlorophenyl)methylideneamino]-1-hydroxyguanidine
CID 173023950
2-[(E)-[4-(1,7-dimethylimidazo[1,2-a]pyridin-4-ium-2-yl)phenyl]methylideneamino]-1-hydroxyguanidine;bromide;hydrobromide
CID 172986443
1-hydroxy-2-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]guanidine
CID 171927858
1-hydroxy-2-[(E)-[4-[(1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)methoxy]phenyl]methylideneamino]guanidine;bromide;hydrobromide
CID 53318129
2-[(E)-2-(5-bromofuran-2-yl)ethenyl]-1,3-dimethylimidazol-1-ium
CID 44567229
2-[(E)-(3,4-difluorophenyl)methylideneamino]-1-hydroxyguanidine
CID 173024102
1-hydroxy-2-[(E)-[4-[(1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)methoxy]phenyl]methylideneamino]guanidine
CID 53318130
2-[(E)-(4-bromo-3-fluorophenyl)methylideneamino]-1-hydroxyguanidine
CID 173023981
1-hydroxy-2-[(3-hydroxyphenyl)methylideneamino]guanidine
CID 91318169

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).