[(E)-2-(2,4-dimethylbenzoyl)-3-methoxybut-2-enylidene]-[2-[[(E)-3-methoxy-2-(2,4,6-trimethylbenzoyl)but-2-enylidene]-methylazaniumyl]-1,2-diphenylethyl]-methylazanium

C45H52N2O4+2 — CID 59953819

IUPAC[(E)-2-(2,4-dimethylbenzoyl)-3-methoxybut-2-enylidene]-[2-[[(E)-3-methoxy-2-(2,4,6-trimethylbenzoyl)but-2-enylidene]-methylazaniumyl]-1,2-diphenylethyl]-methylazanium
SMILESCO/C(C)=C(\C=[N+](/C)C(c1ccccc1)C(c1ccccc1)/[N+](C)=C/C(C(=O)c1c(C)cc(C)cc1C)=C(/C)OC)C(=O)c1ccc(C)cc1C
InChIInChI=1S/C45H52N2O4/c1-29-22-23-38(31(3)24-29)44(48)39(34(6)50-10)27-46(8)42(36-18-14-12-15-19-36)43(37-20-16-13-17-21-37)47(9)28-40(35(7)51-11)45(49)41-32(4)25-30(2)26-33(41)5/h12-28,42-43H,1-11H3/q+2/b39-34+,40-35+,46-27+,47-28+
InChIKeyLLLBYAFOHHIIEU-XPJDPQAVSA-N
MW684.92 g/mol
LogP9.04
Rot. Bonds13

About [(E)-2-(2,4-dimethylbenzoyl)-3-methoxybut-2-enylidene]-[2-[[(E)-3-methoxy-2-(2,4,6-trimethylbenzoyl)but-2-enylidene]-methylazaniumyl]-1,2-diphenylethyl]-methylazanium

[(E)-2-(2,4-dimethylbenzoyl)-3-methoxybut-2-enylidene]-[2-[[(E)-3-methoxy-2-(2,4,6-trimethylbenzoyl)but-2-enylidene]-methylazaniumyl]-1,2-diphenylethyl]-methylazanium (PubChem CID 59953819) has the molecular formula C45H52N2O4+2 and a molecular weight of 684.92 g/mol. Its IUPAC name is [(E)-2-(2,4-dimethylbenzoyl)-3-methoxybut-2-enylidene]-[2-[[(E)-3-methoxy-2-(2,4,6-trimethylbenzoyl)but-2-enylidene]-methylazaniumyl]-1,2-diphenylethyl]-methylazanium.

Molecular Properties

Compound Name[(E)-2-(2,4-dimethylbenzoyl)-3-methoxybut-2-enylidene]-[2-[[(E)-3-methoxy-2-(2,4,6-trimethylbenzoyl)but-2-enylidene]-methylazaniumyl]-1,2-diphenylethyl]-methylazanium
PubChem CID59953819
Molecular FormulaC45H52N2O4+2
Molecular Weight684.92 g/mol
Exact Mass684.39
IUPAC Name[(E)-2-(2,4-dimethylbenzoyl)-3-methoxybut-2-enylidene]-[2-[[(E)-3-methoxy-2-(2,4,6-trimethylbenzoyl)but-2-enylidene]-methylazaniumyl]-1,2-diphenylethyl]-methylazanium
SMILESCO/C(C)=C(\C=[N+](/C)C(c1ccccc1)C(c1ccccc1)/[N+](C)=C/C(C(=O)c1c(C)cc(C)cc1C)=C(/C)OC)C(=O)c1ccc(C)cc1C
InChIInChI=1S/C45H52N2O4/c1-29-22-23-38(31(3)24-29)44(48)39(34(6)50-10)27-46(8)42(36-18-14-12-15-19-36)43(37-20-16-13-17-21-37)47(9)28-40(35(7)51-11)45(49)41-32(4)25-30(2)26-33(41)5/h12-28,42-43H,1-11H3/q+2/b39-34+,40-35+,46-27+,47-28+
InChIKeyLLLBYAFOHHIIEU-XPJDPQAVSA-N
XLogP9.04
TPSA58.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.92
LogP ≤ 59.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N,N-bis(2-benzoyl-5-ethylbenzyl) methylamine
CID 129691190
N,N-bis(2-benzoyl-5-ethylbenzyl)cyclohexylamine
CID 129691239
N,N-bis(2-benzoyl-3,5-dimethylbenzyl)propylamine
CID 129691240
N,N-bis(2-benzoyl-3,5-dimethylbenzyl)cyclohexylamine
CID 129691249
N,N-bis(2-benzoyl-5-ethylbenzyl) propylamine
CID 129691258
manganese(3+);[(E)-3-oxo-2-(2,4,6-trimethylbenzoyl)but-1-enyl]-[(1S,2S)-2-[(E)-3-oxo-2-(2,4,6-trimethylbenzoyl)but-1-enyl]azanidyl-1,2-diphenylethyl]azanide
CID 139264688
2-[[2-[[3-Oxo-2-(2,4,6-trimethylbenzoyl)butylidene]amino]-1,2-diphenylethyl]iminomethyl]-1-(2,4,6-trimethylphenyl)butane-1,3-dione
CID 18915759
1-(2,4-Dimethylphenyl)-2-[[2-[[3-oxo-2-(2,4,6-trimethylbenzoyl)butylidene]amino]-1,2-diphenylethyl]iminomethyl]butane-1,3-dione
CID 20650026
(3-Benzoylphenyl)methyl-[2-[(4-benzoylphenyl)methyl-dimethylazaniumyl]ethyl]-dimethylazanium
CID 57722209
[3-methoxy-2-(2,4,6-trimethylbenzoyl)butylidene]-[(1S,2S)-2-[[3-methoxy-2-(2,4,6-trimethylbenzoyl)butyl]-methylamino]-1,2-bis(2,4,6-trimethylphenyl)ethyl]-methylazanium
CID 59953838
4-[Bis[2-(2,4-dimethylbenzoyl)prop-2-enyl]amino]-3-[2-(2,4-dimethylbenzoyl)prop-2-enyl-methylamino]-1-(2,4-dimethylphenyl)-2-methylidenebutan-1-one
CID 68132717
N,N'-bis[3-oxo-2-(2,4,6-trimethylbenzoyl)butylidene]-(1S,2S)-1,2-diphenylethylenediamine
CID 86752666

Frequently Asked Questions

What is the IUPAC name of [(E)-2-(2,4-dimethylbenzoyl)-3-methoxybut-2-enylidene]-[2-[[(E)-3-methoxy-2-(2,4,6-trimethylbenzoyl)but-2-enylidene]-methylazaniumyl]-1,2-diphenylethyl]-methylazanium?
The IUPAC name of [(E)-2-(2,4-dimethylbenzoyl)-3-methoxybut-2-enylidene]-[2-[[(E)-3-methoxy-2-(2,4,6-trimethylbenzoyl)but-2-enylidene]-methylazaniumyl]-1,2-diphenylethyl]-methylazanium (CID 59953819) is [(E)-2-(2,4-dimethylbenzoyl)-3-methoxybut-2-enylidene]-[2-[[(E)-3-methoxy-2-(2,4,6-trimethylbenzoyl)but-2-enylidene]-methylazaniumyl]-1,2-diphenylethyl]-methylazanium.
What is the SMILES notation for [(E)-2-(2,4-dimethylbenzoyl)-3-methoxybut-2-enylidene]-[2-[[(E)-3-methoxy-2-(2,4,6-trimethylbenzoyl)but-2-enylidene]-methylazaniumyl]-1,2-diphenylethyl]-methylazanium?
The canonical SMILES for [(E)-2-(2,4-dimethylbenzoyl)-3-methoxybut-2-enylidene]-[2-[[(E)-3-methoxy-2-(2,4,6-trimethylbenzoyl)but-2-enylidene]-methylazaniumyl]-1,2-diphenylethyl]-methylazanium is CO/C(C)=C(\C=[N+](/C)C(c1ccccc1)C(c1ccccc1)/[N+](C)=C/C(C(=O)c1c(C)cc(C)cc1C)=C(/C)OC)C(=O)c1ccc(C)cc1C.
What is the InChIKey of [(E)-2-(2,4-dimethylbenzoyl)-3-methoxybut-2-enylidene]-[2-[[(E)-3-methoxy-2-(2,4,6-trimethylbenzoyl)but-2-enylidene]-methylazaniumyl]-1,2-diphenylethyl]-methylazanium?
The InChIKey is LLLBYAFOHHIIEU-XPJDPQAVSA-N. The full InChI is InChI=1S/C45H52N2O4/c1-29-22-23-38(31(3)24-29)44(48)39(34(6)50-10)27-46(8)42(36-18-14-12-15-19-36)43(37-20-16-13-17-21-37)47(9)28-40(35(7)51-11)45(49)41-32(4)25-30(2)26-33(41)5/h12-28,42-43H,1-11H3/q+2/b39-34+,40-35+,46-27+,47-28+.
What are the key properties of [(E)-2-(2,4-dimethylbenzoyl)-3-methoxybut-2-enylidene]-[2-[[(E)-3-methoxy-2-(2,4,6-trimethylbenzoyl)but-2-enylidene]-methylazaniumyl]-1,2-diphenylethyl]-methylazanium?
[(E)-2-(2,4-dimethylbenzoyl)-3-methoxybut-2-enylidene]-[2-[[(E)-3-methoxy-2-(2,4,6-trimethylbenzoyl)but-2-enylidene]-methylazaniumyl]-1,2-diphenylethyl]-methylazanium has a molecular weight of 684.92 g/mol, XLogP of 9.04, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-(2,4-dimethylbenzoyl)-3-methoxybut-2-enylidene]-[2-[[(E)-3-methoxy-2-(2,4,6-trimethylbenzoyl)but-2-enylidene]-methylazaniumyl]-1,2-diphenylethyl]-methylazanium is sourced from PubChem (CID 59953819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).