N'-[(E)-[4-[(1,6-dimethylimidazo[1,2-a]pyridin-4-ium-2-yl)methoxy]phenyl]methylideneamino]pyrrolidine-1-carboximidamide;bromide;hydrobromide

C22H28Br2N6O — CID 172923251

IUPACN'-[(E)-[4-[(1,6-dimethylimidazo[1,2-a]pyridin-4-ium-2-yl)methoxy]phenyl]methylideneamino]pyrrolidine-1-carboximidamide;bromide;hydrobromide
SMILESBr.Cc1ccc2n(C)c(COc3ccc(/C=N/N=C(N)N4CCCC4)cc3)c[n+]2c1.[Br-]
InChIInChI=1S/C22H27N6O.2BrH/c1-17-5-10-21-26(2)19(15-28(21)14-17)16-29-20-8-6-18(7-9-20)13-24-25-22(23)27-11-3-4-12-27;;/h5-10,13-15H,3-4,11-12,16H2,1-2H3,(H2,23,25);2*1H/q+1;;/p-1/b24-13+;;
InChIKeyRGOXNWRFTCNDBY-QWCQITGJSA-M
MW552.32 g/mol
LogP-0.02
Rot. Bonds5

About N'-[(E)-[4-[(1,6-dimethylimidazo[1,2-a]pyridin-4-ium-2-yl)methoxy]phenyl]methylideneamino]pyrrolidine-1-carboximidamide;bromide;hydrobromide

N'-[(E)-[4-[(1,6-dimethylimidazo[1,2-a]pyridin-4-ium-2-yl)methoxy]phenyl]methylideneamino]pyrrolidine-1-carboximidamide;bromide;hydrobromide (PubChem CID 172923251) has the molecular formula C22H28Br2N6O and a molecular weight of 552.32 g/mol. Its IUPAC name is N'-[(E)-[4-[(1,6-dimethylimidazo[1,2-a]pyridin-4-ium-2-yl)methoxy]phenyl]methylideneamino]pyrrolidine-1-carboximidamide;bromide;hydrobromide.

Molecular Properties

Compound NameN'-[(E)-[4-[(1,6-dimethylimidazo[1,2-a]pyridin-4-ium-2-yl)methoxy]phenyl]methylideneamino]pyrrolidine-1-carboximidamide;bromide;hydrobromide
PubChem CID172923251
Molecular FormulaC22H28Br2N6O
Molecular Weight552.32 g/mol
Exact Mass550.07
IUPAC NameN'-[(E)-[4-[(1,6-dimethylimidazo[1,2-a]pyridin-4-ium-2-yl)methoxy]phenyl]methylideneamino]pyrrolidine-1-carboximidamide;bromide;hydrobromide
SMILESBr.Cc1ccc2n(C)c(COc3ccc(/C=N/N=C(N)N4CCCC4)cc3)c[n+]2c1.[Br-]
InChIInChI=1S/C22H27N6O.2BrH/c1-17-5-10-21-26(2)19(15-28(21)14-17)16-29-20-8-6-18(7-9-20)13-24-25-22(23)27-11-3-4-12-27;;/h5-10,13-15H,3-4,11-12,16H2,1-2H3,(H2,23,25);2*1H/q+1;;/p-1/b24-13+;;
InChIKeyRGOXNWRFTCNDBY-QWCQITGJSA-M
XLogP-0.02
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.32
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
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 N'-[(E)-[4-[(1,6-dimethylimidazo[1,2-a]pyridin-4-ium-2-yl)methoxy]phenyl]methylideneamino]pyrrolidine-1-carboximidamide;bromide;hydrobromide?
The IUPAC name of N'-[(E)-[4-[(1,6-dimethylimidazo[1,2-a]pyridin-4-ium-2-yl)methoxy]phenyl]methylideneamino]pyrrolidine-1-carboximidamide;bromide;hydrobromide (CID 172923251) is N'-[(E)-[4-[(1,6-dimethylimidazo[1,2-a]pyridin-4-ium-2-yl)methoxy]phenyl]methylideneamino]pyrrolidine-1-carboximidamide;bromide;hydrobromide.
What is the SMILES notation for N'-[(E)-[4-[(1,6-dimethylimidazo[1,2-a]pyridin-4-ium-2-yl)methoxy]phenyl]methylideneamino]pyrrolidine-1-carboximidamide;bromide;hydrobromide?
The canonical SMILES for N'-[(E)-[4-[(1,6-dimethylimidazo[1,2-a]pyridin-4-ium-2-yl)methoxy]phenyl]methylideneamino]pyrrolidine-1-carboximidamide;bromide;hydrobromide is Br.Cc1ccc2n(C)c(COc3ccc(/C=N/N=C(N)N4CCCC4)cc3)c[n+]2c1.[Br-].
What is the InChIKey of N'-[(E)-[4-[(1,6-dimethylimidazo[1,2-a]pyridin-4-ium-2-yl)methoxy]phenyl]methylideneamino]pyrrolidine-1-carboximidamide;bromide;hydrobromide?
The InChIKey is RGOXNWRFTCNDBY-QWCQITGJSA-M. The full InChI is InChI=1S/C22H27N6O.2BrH/c1-17-5-10-21-26(2)19(15-28(21)14-17)16-29-20-8-6-18(7-9-20)13-24-25-22(23)27-11-3-4-12-27;;/h5-10,13-15H,3-4,11-12,16H2,1-2H3,(H2,23,25);2*1H/q+1;;/p-1/b24-13+;;.
What are the key properties of N'-[(E)-[4-[(1,6-dimethylimidazo[1,2-a]pyridin-4-ium-2-yl)methoxy]phenyl]methylideneamino]pyrrolidine-1-carboximidamide;bromide;hydrobromide?
N'-[(E)-[4-[(1,6-dimethylimidazo[1,2-a]pyridin-4-ium-2-yl)methoxy]phenyl]methylideneamino]pyrrolidine-1-carboximidamide;bromide;hydrobromide has a molecular weight of 552.32 g/mol, XLogP of -0.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-[4-[(1,6-dimethylimidazo[1,2-a]pyridin-4-ium-2-yl)methoxy]phenyl]methylideneamino]pyrrolidine-1-carboximidamide;bromide;hydrobromide is sourced from PubChem (CID 172923251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).