[6-(diethylamino)-9-[2-[[(4-nitrophenyl)methylideneamino]carbamoyl]phenyl]xanthen-3-ylidene]-diethylazanium

C35H36N5O4+ — CID 102230952

IUPAC[6-(diethylamino)-9-[2-[[(4-nitrophenyl)methylideneamino]carbamoyl]phenyl]xanthen-3-ylidene]-diethylazanium
SMILESCCN(CC)c1ccc2c(-c3ccccc3C(=O)NN=Cc3ccc([N+](=O)[O-])cc3)c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIInChI=1S/C35H35N5O4/c1-5-38(6-2)26-17-19-30-32(21-26)44-33-22-27(39(7-3)8-4)18-20-31(33)34(30)28-11-9-10-12-29(28)35(41)37-36-23-24-13-15-25(16-14-24)40(42)43/h9-23H,5-8H2,1-4H3/p+1
InChIKeyYEVFBZVGUAFBAV-UHFFFAOYSA-O
MW590.70 g/mol
LogP6.53
Rot. Bonds10

About [6-(diethylamino)-9-[2-[[(4-nitrophenyl)methylideneamino]carbamoyl]phenyl]xanthen-3-ylidene]-diethylazanium

[6-(diethylamino)-9-[2-[[(4-nitrophenyl)methylideneamino]carbamoyl]phenyl]xanthen-3-ylidene]-diethylazanium (PubChem CID 102230952) has the molecular formula C35H36N5O4+ and a molecular weight of 590.70 g/mol. Its IUPAC name is [6-(diethylamino)-9-[2-[[(4-nitrophenyl)methylideneamino]carbamoyl]phenyl]xanthen-3-ylidene]-diethylazanium.

Molecular Properties

Compound Name[6-(diethylamino)-9-[2-[[(4-nitrophenyl)methylideneamino]carbamoyl]phenyl]xanthen-3-ylidene]-diethylazanium
PubChem CID102230952
Molecular FormulaC35H36N5O4+
Molecular Weight590.70 g/mol
Exact Mass590.28
IUPAC Name[6-(diethylamino)-9-[2-[[(4-nitrophenyl)methylideneamino]carbamoyl]phenyl]xanthen-3-ylidene]-diethylazanium
SMILESCCN(CC)c1ccc2c(-c3ccccc3C(=O)NN=Cc3ccc([N+](=O)[O-])cc3)c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIInChI=1S/C35H35N5O4/c1-5-38(6-2)26-17-19-30-32(21-26)44-33-22-27(39(7-3)8-4)18-20-31(33)34(30)28-11-9-10-12-29(28)35(41)37-36-23-24-13-15-25(16-14-24)40(42)43/h9-23H,5-8H2,1-4H3/p+1
InChIKeyYEVFBZVGUAFBAV-UHFFFAOYSA-O
XLogP6.53
TPSA103.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.70
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[9-(2-carbamoylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 118912539
[9-[2-(2-aminoethylcarbamoyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 15487029
[6-(diethylamino)-9-[2-[[(2R)-1-hydroxypropan-2-yl]carbamoyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 101251572
2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-4-nitrobenzoate;hydrochloride
CID 138400364
2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoate;hydroxy-oxido-oxosilane;molybdenum(2+);hydroxide;trihydrate
CID 138400378
[6-(diethylamino)-9-(2-hydroperoxyphenyl)xanthen-3-ylidene]-diethylazanium
CID 129107919
tetrakis([9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium);dioxido(dioxo)molybdenum;dioxido(oxo)silane
CID 90474213
4-[[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoyl]-methylamino]butan-1-olate
CID 25068810
[6-(diethylamino)-9-[2-(5-methoxypentoxycarbonyl)phenyl]xanthen-3-ylidene]-diethylazanium
CID 121288265
[6-(diethylamino)-9-[2-[2-(2-(18F)fluoroethoxy)ethoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 71450288
[6-(diethylamino)-9-[2-[methyl(prop-2-ynyl)carbamoyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 88566685
[9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-dimethylazanium
CID 58120347

Frequently Asked Questions

What is the IUPAC name of [6-(diethylamino)-9-[2-[[(4-nitrophenyl)methylideneamino]carbamoyl]phenyl]xanthen-3-ylidene]-diethylazanium?
The IUPAC name of [6-(diethylamino)-9-[2-[[(4-nitrophenyl)methylideneamino]carbamoyl]phenyl]xanthen-3-ylidene]-diethylazanium (CID 102230952) is [6-(diethylamino)-9-[2-[[(4-nitrophenyl)methylideneamino]carbamoyl]phenyl]xanthen-3-ylidene]-diethylazanium.
What is the SMILES notation for [6-(diethylamino)-9-[2-[[(4-nitrophenyl)methylideneamino]carbamoyl]phenyl]xanthen-3-ylidene]-diethylazanium?
The canonical SMILES for [6-(diethylamino)-9-[2-[[(4-nitrophenyl)methylideneamino]carbamoyl]phenyl]xanthen-3-ylidene]-diethylazanium is CCN(CC)c1ccc2c(-c3ccccc3C(=O)NN=Cc3ccc([N+](=O)[O-])cc3)c3ccc(=[N+](CC)CC)cc-3oc2c1.
What is the InChIKey of [6-(diethylamino)-9-[2-[[(4-nitrophenyl)methylideneamino]carbamoyl]phenyl]xanthen-3-ylidene]-diethylazanium?
The InChIKey is YEVFBZVGUAFBAV-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H35N5O4/c1-5-38(6-2)26-17-19-30-32(21-26)44-33-22-27(39(7-3)8-4)18-20-31(33)34(30)28-11-9-10-12-29(28)35(41)37-36-23-24-13-15-25(16-14-24)40(42)43/h9-23H,5-8H2,1-4H3/p+1.
What are the key properties of [6-(diethylamino)-9-[2-[[(4-nitrophenyl)methylideneamino]carbamoyl]phenyl]xanthen-3-ylidene]-diethylazanium?
[6-(diethylamino)-9-[2-[[(4-nitrophenyl)methylideneamino]carbamoyl]phenyl]xanthen-3-ylidene]-diethylazanium has a molecular weight of 590.70 g/mol, XLogP of 6.53, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(diethylamino)-9-[2-[[(4-nitrophenyl)methylideneamino]carbamoyl]phenyl]xanthen-3-ylidene]-diethylazanium is sourced from PubChem (CID 102230952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).