copper;bis([(E)-3-[4-(dimethylamino)phenyl]-1-oxonioprop-2-enylidene]oxidanium)

C22H30CuN2O4+4 — CID 53298430

IUPACcopper;bis([(E)-3-[4-(dimethylamino)phenyl]-1-oxonioprop-2-enylidene]oxidanium)
SMILES[Cu].[H]/[O+]=C([OH2+])\C=C\c1ccc(N(C)C)cc1.[H]/[O+]=C([OH2+])\C=C\c1ccc(N(C)C)cc1
InChIInChI=1S/2C11H13NO2.Cu/c2*1-12(2)10-6-3-9(4-7-10)5-8-11(13)14;/h2*3-8H,1-2H3,(H,13,14);/p+4/b2*8-5+;
InChIKeyASYJAIVNPZGZKQ-SCMMKMJHSA-R
MW450.04 g/mol
LogP1.98
Rot. Bonds6

About copper;bis([(E)-3-[4-(dimethylamino)phenyl]-1-oxonioprop-2-enylidene]oxidanium)

copper;bis([(E)-3-[4-(dimethylamino)phenyl]-1-oxonioprop-2-enylidene]oxidanium) (PubChem CID 53298430) has the molecular formula C22H30CuN2O4+4 and a molecular weight of 450.04 g/mol. Its IUPAC name is copper;bis([(E)-3-[4-(dimethylamino)phenyl]-1-oxonioprop-2-enylidene]oxidanium).

Molecular Properties

Compound Namecopper;bis([(E)-3-[4-(dimethylamino)phenyl]-1-oxonioprop-2-enylidene]oxidanium)
PubChem CID53298430
Molecular FormulaC22H30CuN2O4+4
Molecular Weight450.04 g/mol
Exact Mass449.15
IUPAC Namecopper;bis([(E)-3-[4-(dimethylamino)phenyl]-1-oxonioprop-2-enylidene]oxidanium)
SMILES[Cu].[H]/[O+]=C([OH2+])\C=C\c1ccc(N(C)C)cc1.[H]/[O+]=C([OH2+])\C=C\c1ccc(N(C)C)cc1
InChIInChI=1S/2C11H13NO2.Cu/c2*1-12(2)10-6-3-9(4-7-10)5-8-11(13)14;/h2*3-8H,1-2H3,(H,13,14);/p+4/b2*8-5+;
InChIKeyASYJAIVNPZGZKQ-SCMMKMJHSA-R
XLogP1.98
TPSA95.08 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.04
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-(dimethylamino)phenyl]prop-2-enethioamide
CID 71356638
4-[(Z)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]ethenyl]-N,N-dimethylaniline
CID 92530704
4-[(1E,3E,5Z)-3,4-dimethylocta-1,3,5,7-tetraenyl]-N,N-dimethylaniline
CID 143577909
(E)-3-[4-(dimethylamino)phenyl]-N-hydroxyprop-2-enamide
CID 11956153
4-[(1E,4E)-5-[4-(dimethylamino)phenyl]penta-1,4-dienyl]-N,N-dimethylaniline
CID 58612965
4-N-[4-[(E)-2-[4-[(E)-2-[4-[4-(dimethylamino)-N-[4-(dimethylamino)phenyl]anilino]phenyl]ethenyl]phenyl]ethenyl]phenyl]-4-N-[4-(dimethylamino)phenyl]-1-N,1-N-dimethylbenzene-1,4-diamine
CID 166784252
N,N-dimethyl-4-[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]aniline
CID 6015156
N,N-dimethyl-4-[(1E,3E)-4-phenylbuta-1,3-dienyl]aniline
CID 10875699
N,N-dimethyl-4-[(1E,3E,5E)-6-(1-methylpyridin-1-ium-4-yl)hexa-1,3,5-trienyl]aniline
CID 20657517
N,N-dimethyl-4-[(E)-2-[4-[(E)-2-phenylethenyl]phenyl]ethenyl]aniline
CID 132506209
(2E)-9-[4-(dimethylamino)phenyl]-3,7-dimethylnona-2,4,6,8-tetraenal
CID 173304585
4-[(1E,3E)-4-fluorobuta-1,3-dienyl]-N,N-dimethylaniline
CID 10821548

Frequently Asked Questions

What is the IUPAC name of copper;bis([(E)-3-[4-(dimethylamino)phenyl]-1-oxonioprop-2-enylidene]oxidanium)?
The IUPAC name of copper;bis([(E)-3-[4-(dimethylamino)phenyl]-1-oxonioprop-2-enylidene]oxidanium) (CID 53298430) is copper;bis([(E)-3-[4-(dimethylamino)phenyl]-1-oxonioprop-2-enylidene]oxidanium).
What is the SMILES notation for copper;bis([(E)-3-[4-(dimethylamino)phenyl]-1-oxonioprop-2-enylidene]oxidanium)?
The canonical SMILES for copper;bis([(E)-3-[4-(dimethylamino)phenyl]-1-oxonioprop-2-enylidene]oxidanium) is [Cu].[H]/[O+]=C([OH2+])\C=C\c1ccc(N(C)C)cc1.[H]/[O+]=C([OH2+])\C=C\c1ccc(N(C)C)cc1.
What is the InChIKey of copper;bis([(E)-3-[4-(dimethylamino)phenyl]-1-oxonioprop-2-enylidene]oxidanium)?
The InChIKey is ASYJAIVNPZGZKQ-SCMMKMJHSA-R. The full InChI is InChI=1S/2C11H13NO2.Cu/c2*1-12(2)10-6-3-9(4-7-10)5-8-11(13)14;/h2*3-8H,1-2H3,(H,13,14);/p+4/b2*8-5+;.
What are the key properties of copper;bis([(E)-3-[4-(dimethylamino)phenyl]-1-oxonioprop-2-enylidene]oxidanium)?
copper;bis([(E)-3-[4-(dimethylamino)phenyl]-1-oxonioprop-2-enylidene]oxidanium) has a molecular weight of 450.04 g/mol, XLogP of 1.98, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for copper;bis([(E)-3-[4-(dimethylamino)phenyl]-1-oxonioprop-2-enylidene]oxidanium) is sourced from PubChem (CID 53298430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).