copper;(1S)-1-naphthalen-1-yl-N,N-bis(pyridin-2-ylmethyl)ethanamine;(Z)-4-oxopent-2-en-2-olate;hexafluorophosphate

C29H30CuF6N3O2P — CID 139166182

IUPACcopper;(1S)-1-naphthalen-1-yl-N,N-bis(pyridin-2-ylmethyl)ethanamine;(Z)-4-oxopent-2-en-2-olate;hexafluorophosphate
SMILESCC(=O)/C=C(/C)[O-].C[C@@H](c1cccc2ccccc12)N(Cc1ccccn1)Cc1ccccn1.F[P-](F)(F)(F)(F)F.[Cu+2]
InChIInChI=1S/C24H23N3.C5H8O2.Cu.F6P/c1-19(23-14-8-10-20-9-2-3-13-24(20)23)27(17-21-11-4-6-15-25-21)18-22-12-5-7-16-26-22;1-4(6)3-5(2)7;;1-7(2,3,4,5)6/h2-16,19H,17-18H2,1H3;3,6H,1-2H3;;/q;;+2;-1/p-1/b;4-3-;;/t19-;;;/m0.../s1
InChIKeyBVGGNQBHABWLQS-WERUPUFZSA-M
MW661.09 g/mol
LogP8.61
Rot. Bonds7

About copper;(1S)-1-naphthalen-1-yl-N,N-bis(pyridin-2-ylmethyl)ethanamine;(Z)-4-oxopent-2-en-2-olate;hexafluorophosphate

copper;(1S)-1-naphthalen-1-yl-N,N-bis(pyridin-2-ylmethyl)ethanamine;(Z)-4-oxopent-2-en-2-olate;hexafluorophosphate (PubChem CID 139166182) has the molecular formula C29H30CuF6N3O2P and a molecular weight of 661.09 g/mol. Its IUPAC name is copper;(1S)-1-naphthalen-1-yl-N,N-bis(pyridin-2-ylmethyl)ethanamine;(Z)-4-oxopent-2-en-2-olate;hexafluorophosphate.

Molecular Properties

Compound Namecopper;(1S)-1-naphthalen-1-yl-N,N-bis(pyridin-2-ylmethyl)ethanamine;(Z)-4-oxopent-2-en-2-olate;hexafluorophosphate
PubChem CID139166182
Molecular FormulaC29H30CuF6N3O2P
Molecular Weight661.09 g/mol
Exact Mass660.13
IUPAC Namecopper;(1S)-1-naphthalen-1-yl-N,N-bis(pyridin-2-ylmethyl)ethanamine;(Z)-4-oxopent-2-en-2-olate;hexafluorophosphate
SMILESCC(=O)/C=C(/C)[O-].C[C@@H](c1cccc2ccccc12)N(Cc1ccccn1)Cc1ccccn1.F[P-](F)(F)(F)(F)F.[Cu+2]
InChIInChI=1S/C24H23N3.C5H8O2.Cu.F6P/c1-19(23-14-8-10-20-9-2-3-13-24(20)23)27(17-21-11-4-6-15-25-21)18-22-12-5-7-16-26-22;1-4(6)3-5(2)7;;1-7(2,3,4,5)6/h2-16,19H,17-18H2,1H3;3,6H,1-2H3;;/q;;+2;-1/p-1/b;4-3-;;/t19-;;;/m0.../s1
InChIKeyBVGGNQBHABWLQS-WERUPUFZSA-M
XLogP8.61
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.09
LogP ≤ 58.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

3-methyl-N-propan-2-yl-N-(pyridin-2-ylmethyl)but-2-enamide
CID 51088401
dizinc;2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-chlorophenolate;diacetate;hexafluorophosphate
CID 139169050
3-[3-oxobutan-2-yl(pyridin-2-ylmethyl)amino]propanoic acid
CID 82329316
2-[bis(pyridin-2-ylmethyl)amino]propanoic acid;manganese(2+);hydrochloride
CID 25264863
(2S)-2-[bis(pyridin-2-ylmethyl)amino]-N,N-bis(pyridin-2-ylmethyl)propanamide
CID 102088447
zinc;acetic acid;1,3-bis[bis(pyridin-2-ylmethyl)amino]propan-2-ol;zinc;dihexafluorophosphate
CID 90472653
manganese(2+);bis((Z)-4-oxopent-2-en-2-olate);1,10-phenanthroline
CID 139086176
2-methyl-3-[propan-2-yl(pyridin-2-ylmethyl)amino]propanoic acid
CID 82328653
3-methyl-1-[methyl(pyridin-2-ylmethyl)amino]butan-2-one
CID 79396474
5-[bis(pyridin-2-ylmethyl)amino]hexanoic acid
CID 141092997
3-[2,6-di(propan-2-yl)phenyl]-1,1-bis(pyridin-2-ylmethyl)urea
CID 23737954
N,N'-bis[(1S)-1-pyridin-2-ylethyl]-N,N'-bis(pyridin-2-ylmethyl)ethane-1,2-diamine
CID 101339503

Frequently Asked Questions

What is the IUPAC name of copper;(1S)-1-naphthalen-1-yl-N,N-bis(pyridin-2-ylmethyl)ethanamine;(Z)-4-oxopent-2-en-2-olate;hexafluorophosphate?
The IUPAC name of copper;(1S)-1-naphthalen-1-yl-N,N-bis(pyridin-2-ylmethyl)ethanamine;(Z)-4-oxopent-2-en-2-olate;hexafluorophosphate (CID 139166182) is copper;(1S)-1-naphthalen-1-yl-N,N-bis(pyridin-2-ylmethyl)ethanamine;(Z)-4-oxopent-2-en-2-olate;hexafluorophosphate.
What is the SMILES notation for copper;(1S)-1-naphthalen-1-yl-N,N-bis(pyridin-2-ylmethyl)ethanamine;(Z)-4-oxopent-2-en-2-olate;hexafluorophosphate?
The canonical SMILES for copper;(1S)-1-naphthalen-1-yl-N,N-bis(pyridin-2-ylmethyl)ethanamine;(Z)-4-oxopent-2-en-2-olate;hexafluorophosphate is CC(=O)/C=C(/C)[O-].C[C@@H](c1cccc2ccccc12)N(Cc1ccccn1)Cc1ccccn1.F[P-](F)(F)(F)(F)F.[Cu+2].
What is the InChIKey of copper;(1S)-1-naphthalen-1-yl-N,N-bis(pyridin-2-ylmethyl)ethanamine;(Z)-4-oxopent-2-en-2-olate;hexafluorophosphate?
The InChIKey is BVGGNQBHABWLQS-WERUPUFZSA-M. The full InChI is InChI=1S/C24H23N3.C5H8O2.Cu.F6P/c1-19(23-14-8-10-20-9-2-3-13-24(20)23)27(17-21-11-4-6-15-25-21)18-22-12-5-7-16-26-22;1-4(6)3-5(2)7;;1-7(2,3,4,5)6/h2-16,19H,17-18H2,1H3;3,6H,1-2H3;;/q;;+2;-1/p-1/b;4-3-;;/t19-;;;/m0.../s1.
What are the key properties of copper;(1S)-1-naphthalen-1-yl-N,N-bis(pyridin-2-ylmethyl)ethanamine;(Z)-4-oxopent-2-en-2-olate;hexafluorophosphate?
copper;(1S)-1-naphthalen-1-yl-N,N-bis(pyridin-2-ylmethyl)ethanamine;(Z)-4-oxopent-2-en-2-olate;hexafluorophosphate has a molecular weight of 661.09 g/mol, XLogP of 8.61, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for copper;(1S)-1-naphthalen-1-yl-N,N-bis(pyridin-2-ylmethyl)ethanamine;(Z)-4-oxopent-2-en-2-olate;hexafluorophosphate is sourced from PubChem (CID 139166182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).