2-ethyl-1-[(E)-[4-[(1-methylpyridin-1-ium-2-yl)methoxy]phenyl]methylideneamino]guanidine;bromide;hydrobromide

C17H23Br2N5O — CID 53319086

IUPAC2-ethyl-1-[(E)-[4-[(1-methylpyridin-1-ium-2-yl)methoxy]phenyl]methylideneamino]guanidine;bromide;hydrobromide
SMILESBr.CC/N=C(\N)N/N=C/c1ccc(OCc2cccc[n+]2C)cc1.[Br-]
InChIInChI=1S/C17H22N5O.2BrH/c1-3-19-17(18)21-20-12-14-7-9-16(10-8-14)23-13-15-6-4-5-11-22(15)2;;/h4-12H,3,13H2,1-2H3,(H3,18,19,21);2*1H/q+1;;/p-1/b20-12+;;
InChIKeyOWCLHYFMQVJEQB-FPIMHUBQSA-M
MW473.21 g/mol
LogP-1.07
Rot. Bonds6

About 2-ethyl-1-[(E)-[4-[(1-methylpyridin-1-ium-2-yl)methoxy]phenyl]methylideneamino]guanidine;bromide;hydrobromide

2-ethyl-1-[(E)-[4-[(1-methylpyridin-1-ium-2-yl)methoxy]phenyl]methylideneamino]guanidine;bromide;hydrobromide (PubChem CID 53319086) has the molecular formula C17H23Br2N5O and a molecular weight of 473.21 g/mol. Its IUPAC name is 2-ethyl-1-[(E)-[4-[(1-methylpyridin-1-ium-2-yl)methoxy]phenyl]methylideneamino]guanidine;bromide;hydrobromide.

Molecular Properties

Compound Name2-ethyl-1-[(E)-[4-[(1-methylpyridin-1-ium-2-yl)methoxy]phenyl]methylideneamino]guanidine;bromide;hydrobromide
PubChem CID53319086
Molecular FormulaC17H23Br2N5O
Molecular Weight473.21 g/mol
Exact Mass471.03
IUPAC Name2-ethyl-1-[(E)-[4-[(1-methylpyridin-1-ium-2-yl)methoxy]phenyl]methylideneamino]guanidine;bromide;hydrobromide
SMILESBr.CC/N=C(\N)N/N=C/c1ccc(OCc2cccc[n+]2C)cc1.[Br-]
InChIInChI=1S/C17H22N5O.2BrH/c1-3-19-17(18)21-20-12-14-7-9-16(10-8-14)23-13-15-6-4-5-11-22(15)2;;/h4-12H,3,13H2,1-2H3,(H3,18,19,21);2*1H/q+1;;/p-1/b20-12+;;
InChIKeyOWCLHYFMQVJEQB-FPIMHUBQSA-M
XLogP-1.07
TPSA75.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.21
LogP ≤ 5-1.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(E)-[4-[(1,3-dimethylbenzimidazol-3-ium-2-yl)methoxy]phenyl]methylideneamino]-2,3-diethylguanidine;bromide;hydrobromide
CID 53320403
1-[[4-[2-(1,3-dimethylimidazol-1-ium-2-yl)ethenyl]phenyl]methylideneamino]-2-ethylguanidine
CID 74998952
[(Z)-[4-[[2-[[4-[(Z)-(carbamothioylhydrazinylidene)methyl]phenoxy]methyl]phenyl]methoxy]phenyl]methylideneamino]thiourea
CID 139235234
N'-[(4-phenylmethoxyphenyl)methylideneamino]oxamide
CID 2692945
1-[(Z)-[4-[(1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)methoxy]phenyl]methylideneamino]-2-[(E)-[4-[(1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)methoxy]phenyl]methylideneamino]guanidine;chloride;hydrochloride
CID 54602005
[(E)-[4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]urea
CID 110338795
1,2-bis[(4-ethoxyphenyl)methylideneamino]guanidine;hydrochloride
CID 157053375
[[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]urea
CID 900227
N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]-4-propoxybenzamide
CID 92658826
4-amino-N-[(Z)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]benzamide
CID 7650399
4-amino-N-[[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]benzamide
CID 78518160
[(E)-(4-ethoxyphenyl)methylideneamino]urea;methane
CID 18532062

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[(E)-[4-[(1-methylpyridin-1-ium-2-yl)methoxy]phenyl]methylideneamino]guanidine;bromide;hydrobromide?
The IUPAC name of 2-ethyl-1-[(E)-[4-[(1-methylpyridin-1-ium-2-yl)methoxy]phenyl]methylideneamino]guanidine;bromide;hydrobromide (CID 53319086) is 2-ethyl-1-[(E)-[4-[(1-methylpyridin-1-ium-2-yl)methoxy]phenyl]methylideneamino]guanidine;bromide;hydrobromide.
What is the SMILES notation for 2-ethyl-1-[(E)-[4-[(1-methylpyridin-1-ium-2-yl)methoxy]phenyl]methylideneamino]guanidine;bromide;hydrobromide?
The canonical SMILES for 2-ethyl-1-[(E)-[4-[(1-methylpyridin-1-ium-2-yl)methoxy]phenyl]methylideneamino]guanidine;bromide;hydrobromide is Br.CC/N=C(\N)N/N=C/c1ccc(OCc2cccc[n+]2C)cc1.[Br-].
What is the InChIKey of 2-ethyl-1-[(E)-[4-[(1-methylpyridin-1-ium-2-yl)methoxy]phenyl]methylideneamino]guanidine;bromide;hydrobromide?
The InChIKey is OWCLHYFMQVJEQB-FPIMHUBQSA-M. The full InChI is InChI=1S/C17H22N5O.2BrH/c1-3-19-17(18)21-20-12-14-7-9-16(10-8-14)23-13-15-6-4-5-11-22(15)2;;/h4-12H,3,13H2,1-2H3,(H3,18,19,21);2*1H/q+1;;/p-1/b20-12+;;.
What are the key properties of 2-ethyl-1-[(E)-[4-[(1-methylpyridin-1-ium-2-yl)methoxy]phenyl]methylideneamino]guanidine;bromide;hydrobromide?
2-ethyl-1-[(E)-[4-[(1-methylpyridin-1-ium-2-yl)methoxy]phenyl]methylideneamino]guanidine;bromide;hydrobromide has a molecular weight of 473.21 g/mol, XLogP of -1.07, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[(E)-[4-[(1-methylpyridin-1-ium-2-yl)methoxy]phenyl]methylideneamino]guanidine;bromide;hydrobromide is sourced from PubChem (CID 53319086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).