copper;ethyl 2-[4-[[[(Z)-(3-bromo-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]carbamoyl]pyridin-1-ium-1-yl]acetate;ethyl 2-[4-[[[(E)-(3-bromo-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]carbamoyl]pyridin-1-ium-1-yl]acetate;dibromide

C34H34Br4CuN6O8 — CID 10677566

IUPACcopper;ethyl 2-[4-[[[(Z)-(3-bromo-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]carbamoyl]pyridin-1-ium-1-yl]acetate;ethyl 2-[4-[[[(E)-(3-bromo-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]carbamoyl]pyridin-1-ium-1-yl]acetate;dibromide
SMILESCCOC(=O)C[n+]1ccc(C(=O)NN/C=C2/C=C(Br)C=CC2=O)cc1.CCOC(=O)C[n+]1ccc(C(=O)NN/C=C2\C=C(Br)C=CC2=O)cc1.[Br-].[Br-].[Cu]
InChIInChI=1S/2C17H16BrN3O4.2BrH.Cu/c2*1-2-25-16(23)11-21-7-5-12(6-8-21)17(24)20-19-10-13-9-14(18)3-4-15(13)22;;;/h2*3-10,24H,2,11H2,1H3;2*1H;/b13-10+;13-10-;;;
InChIKeyMCRMMMIQCDTPFE-OBQYZUIQSA-N
MW1037.84 g/mol
LogP-3.85
Rot. Bonds12

About copper;ethyl 2-[4-[[[(Z)-(3-bromo-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]carbamoyl]pyridin-1-ium-1-yl]acetate;ethyl 2-[4-[[[(E)-(3-bromo-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]carbamoyl]pyridin-1-ium-1-yl]acetate;dibromide

copper;ethyl 2-[4-[[[(Z)-(3-bromo-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]carbamoyl]pyridin-1-ium-1-yl]acetate;ethyl 2-[4-[[[(E)-(3-bromo-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]carbamoyl]pyridin-1-ium-1-yl]acetate;dibromide (PubChem CID 10677566) has the molecular formula C34H34Br4CuN6O8 and a molecular weight of 1037.84 g/mol. Its IUPAC name is copper;ethyl 2-[4-[[[(Z)-(3-bromo-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]carbamoyl]pyridin-1-ium-1-yl]acetate;ethyl 2-[4-[[[(E)-(3-bromo-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]carbamoyl]pyridin-1-ium-1-yl]acetate;dibromide.

Molecular Properties

Compound Namecopper;ethyl 2-[4-[[[(Z)-(3-bromo-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]carbamoyl]pyridin-1-ium-1-yl]acetate;ethyl 2-[4-[[[(E)-(3-bromo-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]carbamoyl]pyridin-1-ium-1-yl]acetate;dibromide
PubChem CID10677566
Molecular FormulaC34H34Br4CuN6O8
Molecular Weight1037.84 g/mol
Exact Mass1032.85
IUPAC Namecopper;ethyl 2-[4-[[[(Z)-(3-bromo-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]carbamoyl]pyridin-1-ium-1-yl]acetate;ethyl 2-[4-[[[(E)-(3-bromo-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]carbamoyl]pyridin-1-ium-1-yl]acetate;dibromide
SMILESCCOC(=O)C[n+]1ccc(C(=O)NN/C=C2/C=C(Br)C=CC2=O)cc1.CCOC(=O)C[n+]1ccc(C(=O)NN/C=C2\C=C(Br)C=CC2=O)cc1.[Br-].[Br-].[Cu]
InChIInChI=1S/2C17H16BrN3O4.2BrH.Cu/c2*1-2-25-16(23)11-21-7-5-12(6-8-21)17(24)20-19-10-13-9-14(18)3-4-15(13)22;;;/h2*3-10,24H,2,11H2,1H3;2*1H;/b13-10+;13-10-;;;
InChIKeyMCRMMMIQCDTPFE-OBQYZUIQSA-N
XLogP-3.85
TPSA176.76 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001037.84
LogP ≤ 5-3.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze copper;ethyl 2-[4-[[[(Z)-(3-bromo-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]carbamoyl]pyridin-1-ium-1-yl]acetate;ethyl 2-[4-[[[(E)-(3-bromo-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]carbamoyl]pyridin-1-ium-1-yl]acetate;dibromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[4-[[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]carbamoyl]pyridin-1-ium-1-yl]acetate bromide
CID 135480208
ethyl 2-(3-acetylpyridin-1-ium-1-yl)acetate bromide
CID 13320806
ethyl 2-(1,3-thiazol-3-ium-3-yl)acetate bromide
CID 57437189
methyl 2-(4-methylpyridin-1-ium-1-yl)acetate
CID 3097456
ethyl 2-[4-(1H-triazolo[1,5-a]pyridin-2-yl)pyridin-1-ium-1-yl]acetate bromide
CID 88784923
ethyl (2E)-2-[(1-phenacylpyridin-1-ium-4-carbonyl)hydrazinylidene]propanoate bromide
CID 21176974
ethyl 4-[2-(4-ethylbenzoyl)hydrazinyl]-4-oxobutanoate
CID 9088083
ethyl 4-[(1-oxidopyridin-1-ium-4-carbonyl)amino]butanoate
CID 78785631
ethyl 3-[4-(hydroxymethoxy)phenyl]-3-oxopropanoate
CID 163297942
ethyl (E)-2-cyano-3-[2-(4-ethylbenzoyl)hydrazinyl]prop-2-enoate
CID 8812060
ethyl (Z)-3-phenylpent-3-enoate
CID 134988020
ethyl 2-(2-amino-5-bromopyridin-1-ium-1-yl)acetate
CID 4560212

Frequently Asked Questions

What is the IUPAC name of copper;ethyl 2-[4-[[[(Z)-(3-bromo-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]carbamoyl]pyridin-1-ium-1-yl]acetate;ethyl 2-[4-[[[(E)-(3-bromo-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]carbamoyl]pyridin-1-ium-1-yl]acetate;dibromide?
The IUPAC name of copper;ethyl 2-[4-[[[(Z)-(3-bromo-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]carbamoyl]pyridin-1-ium-1-yl]acetate;ethyl 2-[4-[[[(E)-(3-bromo-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]carbamoyl]pyridin-1-ium-1-yl]acetate;dibromide (CID 10677566) is copper;ethyl 2-[4-[[[(Z)-(3-bromo-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]carbamoyl]pyridin-1-ium-1-yl]acetate;ethyl 2-[4-[[[(E)-(3-bromo-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]carbamoyl]pyridin-1-ium-1-yl]acetate;dibromide.
What is the SMILES notation for copper;ethyl 2-[4-[[[(Z)-(3-bromo-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]carbamoyl]pyridin-1-ium-1-yl]acetate;ethyl 2-[4-[[[(E)-(3-bromo-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]carbamoyl]pyridin-1-ium-1-yl]acetate;dibromide?
The canonical SMILES for copper;ethyl 2-[4-[[[(Z)-(3-bromo-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]carbamoyl]pyridin-1-ium-1-yl]acetate;ethyl 2-[4-[[[(E)-(3-bromo-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]carbamoyl]pyridin-1-ium-1-yl]acetate;dibromide is CCOC(=O)C[n+]1ccc(C(=O)NN/C=C2/C=C(Br)C=CC2=O)cc1.CCOC(=O)C[n+]1ccc(C(=O)NN/C=C2\C=C(Br)C=CC2=O)cc1.[Br-].[Br-].[Cu].
What is the InChIKey of copper;ethyl 2-[4-[[[(Z)-(3-bromo-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]carbamoyl]pyridin-1-ium-1-yl]acetate;ethyl 2-[4-[[[(E)-(3-bromo-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]carbamoyl]pyridin-1-ium-1-yl]acetate;dibromide?
The InChIKey is MCRMMMIQCDTPFE-OBQYZUIQSA-N. The full InChI is InChI=1S/2C17H16BrN3O4.2BrH.Cu/c2*1-2-25-16(23)11-21-7-5-12(6-8-21)17(24)20-19-10-13-9-14(18)3-4-15(13)22;;;/h2*3-10,24H,2,11H2,1H3;2*1H;/b13-10+;13-10-;;;.
What are the key properties of copper;ethyl 2-[4-[[[(Z)-(3-bromo-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]carbamoyl]pyridin-1-ium-1-yl]acetate;ethyl 2-[4-[[[(E)-(3-bromo-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]carbamoyl]pyridin-1-ium-1-yl]acetate;dibromide?
copper;ethyl 2-[4-[[[(Z)-(3-bromo-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]carbamoyl]pyridin-1-ium-1-yl]acetate;ethyl 2-[4-[[[(E)-(3-bromo-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]carbamoyl]pyridin-1-ium-1-yl]acetate;dibromide has a molecular weight of 1037.84 g/mol, XLogP of -3.85, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for copper;ethyl 2-[4-[[[(Z)-(3-bromo-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]carbamoyl]pyridin-1-ium-1-yl]acetate;ethyl 2-[4-[[[(E)-(3-bromo-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]carbamoyl]pyridin-1-ium-1-yl]acetate;dibromide is sourced from PubChem (CID 10677566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).