2-[(E)-[4-[(E)-2-(1,6-dimethylimidazo[1,2-a]pyridin-4-ium-2-yl)ethenyl]phenyl]methylideneamino]-1-hydroxyguanidine;bromide;hydrobromide

C19H22Br2N6O — CID 53323024

IUPAC2-[(E)-[4-[(E)-2-(1,6-dimethylimidazo[1,2-a]pyridin-4-ium-2-yl)ethenyl]phenyl]methylideneamino]-1-hydroxyguanidine;bromide;hydrobromide
SMILESBr.Cc1ccc2n(C)c(/C=C/c3ccc(/C=N/N=C(\N)NO)cc3)c[n+]2c1.[Br-]
InChIInChI=1S/C19H21N6O.2BrH/c1-14-3-10-18-24(2)17(13-25(18)12-14)9-8-15-4-6-16(7-5-15)11-21-22-19(20)23-26;;/h3-13,26H,1-2H3,(H3,20,22,23);2*1H/q+1;;/p-1/b9-8+,21-11+;;
InChIKeyPADJILKINKYLJG-SMTBFKBISA-M
MW510.23 g/mol
LogP-0.55
Rot. Bonds4

About 2-[(E)-[4-[(E)-2-(1,6-dimethylimidazo[1,2-a]pyridin-4-ium-2-yl)ethenyl]phenyl]methylideneamino]-1-hydroxyguanidine;bromide;hydrobromide

2-[(E)-[4-[(E)-2-(1,6-dimethylimidazo[1,2-a]pyridin-4-ium-2-yl)ethenyl]phenyl]methylideneamino]-1-hydroxyguanidine;bromide;hydrobromide (PubChem CID 53323024) has the molecular formula C19H22Br2N6O and a molecular weight of 510.23 g/mol. Its IUPAC name is 2-[(E)-[4-[(E)-2-(1,6-dimethylimidazo[1,2-a]pyridin-4-ium-2-yl)ethenyl]phenyl]methylideneamino]-1-hydroxyguanidine;bromide;hydrobromide.

Molecular Properties

Compound Name2-[(E)-[4-[(E)-2-(1,6-dimethylimidazo[1,2-a]pyridin-4-ium-2-yl)ethenyl]phenyl]methylideneamino]-1-hydroxyguanidine;bromide;hydrobromide
PubChem CID53323024
Molecular FormulaC19H22Br2N6O
Molecular Weight510.23 g/mol
Exact Mass508.02
IUPAC Name2-[(E)-[4-[(E)-2-(1,6-dimethylimidazo[1,2-a]pyridin-4-ium-2-yl)ethenyl]phenyl]methylideneamino]-1-hydroxyguanidine;bromide;hydrobromide
SMILESBr.Cc1ccc2n(C)c(/C=C/c3ccc(/C=N/N=C(\N)NO)cc3)c[n+]2c1.[Br-]
InChIInChI=1S/C19H21N6O.2BrH/c1-14-3-10-18-24(2)17(13-25(18)12-14)9-8-15-4-6-16(7-5-15)11-21-22-19(20)23-26;;/h3-13,26H,1-2H3,(H3,20,22,23);2*1H/q+1;;/p-1/b9-8+,21-11+;;
InChIKeyPADJILKINKYLJG-SMTBFKBISA-M
XLogP-0.55
TPSA92.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.23
LogP ≤ 5-0.55
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-(1,6-dimethylimidazo[1,2-a]pyridin-4-ium-2-yl)ethenyl]phenyl]methylideneamino]-1-hydroxyguanidine;bromide;hydrobromide?
The IUPAC name of 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) is 2-[(E)-[4-[(E)-2-(1,6-dimethylimidazo[1,2-a]pyridin-4-ium-2-yl)ethenyl]phenyl]methylideneamino]-1-hydroxyguanidine;bromide;hydrobromide.
What is the SMILES notation for 2-[(E)-[4-[(E)-2-(1,6-dimethylimidazo[1,2-a]pyridin-4-ium-2-yl)ethenyl]phenyl]methylideneamino]-1-hydroxyguanidine;bromide;hydrobromide?
The canonical SMILES for 2-[(E)-[4-[(E)-2-(1,6-dimethylimidazo[1,2-a]pyridin-4-ium-2-yl)ethenyl]phenyl]methylideneamino]-1-hydroxyguanidine;bromide;hydrobromide is Br.Cc1ccc2n(C)c(/C=C/c3ccc(/C=N/N=C(\N)NO)cc3)c[n+]2c1.[Br-].
What is the InChIKey of 2-[(E)-[4-[(E)-2-(1,6-dimethylimidazo[1,2-a]pyridin-4-ium-2-yl)ethenyl]phenyl]methylideneamino]-1-hydroxyguanidine;bromide;hydrobromide?
The InChIKey is PADJILKINKYLJG-SMTBFKBISA-M. The full InChI is InChI=1S/C19H21N6O.2BrH/c1-14-3-10-18-24(2)17(13-25(18)12-14)9-8-15-4-6-16(7-5-15)11-21-22-19(20)23-26;;/h3-13,26H,1-2H3,(H3,20,22,23);2*1H/q+1;;/p-1/b9-8+,21-11+;;.
What are the key properties of 2-[(E)-[4-[(E)-2-(1,6-dimethylimidazo[1,2-a]pyridin-4-ium-2-yl)ethenyl]phenyl]methylideneamino]-1-hydroxyguanidine;bromide;hydrobromide?
2-[(E)-[4-[(E)-2-(1,6-dimethylimidazo[1,2-a]pyridin-4-ium-2-yl)ethenyl]phenyl]methylideneamino]-1-hydroxyguanidine;bromide;hydrobromide has a molecular weight of 510.23 g/mol, XLogP of -0.55, 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-(1,6-dimethylimidazo[1,2-a]pyridin-4-ium-2-yl)ethenyl]phenyl]methylideneamino]-1-hydroxyguanidine;bromide;hydrobromide is sourced from PubChem (CID 53323024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).