diethyl-[4-[[4-(N-ethylanilino)phenyl]-(4-oxochromen-3-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]azanium

C34H33N2O2+ — CID 69131411

IUPACdiethyl-[4-[[4-(N-ethylanilino)phenyl]-(4-oxochromen-3-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]azanium
SMILESCCN(c1ccccc1)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2coc3ccccc3c2=O)cc1
InChIInChI=1S/C34H33N2O2/c1-4-35(5-2)27-20-16-25(17-21-27)33(31-24-38-32-15-11-10-14-30(32)34(31)37)26-18-22-29(23-19-26)36(6-3)28-12-8-7-9-13-28/h7-24H,4-6H2,1-3H3/q+1
InChIKeyHKKBQDFORLVFGE-UHFFFAOYSA-N
MW501.65 g/mol
LogP7.37
Rot. Bonds7

About diethyl-[4-[[4-(N-ethylanilino)phenyl]-(4-oxochromen-3-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]azanium

diethyl-[4-[[4-(N-ethylanilino)phenyl]-(4-oxochromen-3-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]azanium (PubChem CID 69131411) has the molecular formula C34H33N2O2+ and a molecular weight of 501.65 g/mol. Its IUPAC name is diethyl-[4-[[4-(N-ethylanilino)phenyl]-(4-oxochromen-3-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]azanium.

Molecular Properties

Compound Namediethyl-[4-[[4-(N-ethylanilino)phenyl]-(4-oxochromen-3-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]azanium
PubChem CID69131411
Molecular FormulaC34H33N2O2+
Molecular Weight501.65 g/mol
Exact Mass501.25
IUPAC Namediethyl-[4-[[4-(N-ethylanilino)phenyl]-(4-oxochromen-3-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]azanium
SMILESCCN(c1ccccc1)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2coc3ccccc3c2=O)cc1
InChIInChI=1S/C34H33N2O2/c1-4-35(5-2)27-20-16-25(17-21-27)33(31-24-38-32-15-11-10-14-30(32)34(31)37)26-18-22-29(23-19-26)36(6-3)28-12-8-7-9-13-28/h7-24H,4-6H2,1-3H3/q+1
InChIKeyHKKBQDFORLVFGE-UHFFFAOYSA-N
XLogP7.37
TPSA36.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.65
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-(4-tert-butylbenzoyl)chromen-4-one
CID 775972
N-benzyl-N-tert-butyl-4-oxochromene-3-carboxamide
CID 42778105
4-[[4-[benzyl(ethyl)amino]phenyl]-[4-[benzyl(ethyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzene-1,3-disulfonate
CID 3838133
2-[[4-(diethylamino)phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]-5-sulfobenzenesulfonate
CID 4294647
sodium 3-[[N-ethyl-4-[[4-[ethyl-[(3-sulfonatophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-phenylmethyl]anilino]methyl]benzenesulfonate
CID 20803
CID 131875715
CID 131875715
(2,6-dimethylphenyl)-[4-[[4-[[4-[[4-[[4-[[4-[(2,6-dimethylphenyl)-ethylazaniumylidene]cyclohexa-2,5-dien-1-ylidene]-[4-(N-ethyl-2,6-dimethylanilino)phenyl]methyl]naphthalen-1-yl]methyl]cyclohexyl]methyl]cyclohexyl]methyl]naphthalen-1-yl]-[4-(N-ethyl-2,6-dimethylanilino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-ethylazanium
CID 158844794
CID 131852742
CID 131852742
dialuminum;tris(2-[[4-[ethyl-[(3-sulfonatophenyl)methyl]amino]phenyl]-[4-[ethyl-[(3-sulfonatophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate)
CID 11979396
ethyl 4-[(4-oxochromene-3-carbonyl)amino]benzoate
CID 2332762
ethyl-[4-[[4-(N-ethyl-2,4,6-trimethylanilino)phenyl]-[4-[[4-[[4-[[4-[[4-(N-ethyl-2,4,6-trimethylanilino)phenyl]-[4-[ethyl-(2,4,6-trimethylphenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]naphthalen-1-yl]methyl]cyclohexyl]methyl]cyclohexyl]methyl]naphthalen-1-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-(2,4,6-trimethylphenyl)azanium dichloride
CID 160772357
benzene;3-hydroxychromen-4-one
CID 175480795

Frequently Asked Questions

What is the IUPAC name of diethyl-[4-[[4-(N-ethylanilino)phenyl]-(4-oxochromen-3-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]azanium?
The IUPAC name of diethyl-[4-[[4-(N-ethylanilino)phenyl]-(4-oxochromen-3-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]azanium (CID 69131411) is diethyl-[4-[[4-(N-ethylanilino)phenyl]-(4-oxochromen-3-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]azanium.
What is the SMILES notation for diethyl-[4-[[4-(N-ethylanilino)phenyl]-(4-oxochromen-3-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]azanium?
The canonical SMILES for diethyl-[4-[[4-(N-ethylanilino)phenyl]-(4-oxochromen-3-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]azanium is CCN(c1ccccc1)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2coc3ccccc3c2=O)cc1.
What is the InChIKey of diethyl-[4-[[4-(N-ethylanilino)phenyl]-(4-oxochromen-3-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]azanium?
The InChIKey is HKKBQDFORLVFGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N2O2/c1-4-35(5-2)27-20-16-25(17-21-27)33(31-24-38-32-15-11-10-14-30(32)34(31)37)26-18-22-29(23-19-26)36(6-3)28-12-8-7-9-13-28/h7-24H,4-6H2,1-3H3/q+1.
What are the key properties of diethyl-[4-[[4-(N-ethylanilino)phenyl]-(4-oxochromen-3-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]azanium?
diethyl-[4-[[4-(N-ethylanilino)phenyl]-(4-oxochromen-3-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]azanium has a molecular weight of 501.65 g/mol, XLogP of 7.37, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[4-[[4-(N-ethylanilino)phenyl]-(4-oxochromen-3-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]azanium is sourced from PubChem (CID 69131411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).