2-[3-[4-(diethylamino)anilino]-6-[4-[ethyl(methyl)amino]phenyl]azaniumylidenexanthen-9-yl]benzoate

C39H38N4O3 — CID 135611673

IUPAC2-[3-[4-(diethylamino)anilino]-6-[4-[ethyl(methyl)amino]phenyl]azaniumylidenexanthen-9-yl]benzoate
SMILESCCN(C)c1ccc(/[NH+]=c2\ccc3c(-c4ccccc4C(=O)[O-])c4ccc(Nc5ccc(N(CC)CC)cc5)cc4oc-3c2)cc1
InChIInChI=1S/C39H38N4O3/c1-5-42(4)30-18-12-26(13-19-30)40-28-16-22-34-36(24-28)46-37-25-29(41-27-14-20-31(21-15-27)43(6-2)7-3)17-23-35(37)38(34)32-10-8-9-11-33(32)39(44)45/h8-25,41H,5-7H2,1-4H3,(H,44,45)/b40-28+
InChIKeyCYTGLTMWYSMQSL-JFXHSDHMSA-N
MW610.76 g/mol
LogP5.93
Rot. Bonds10

About 2-[3-[4-(diethylamino)anilino]-6-[4-[ethyl(methyl)amino]phenyl]azaniumylidenexanthen-9-yl]benzoate

2-[3-[4-(diethylamino)anilino]-6-[4-[ethyl(methyl)amino]phenyl]azaniumylidenexanthen-9-yl]benzoate (PubChem CID 135611673) has the molecular formula C39H38N4O3 and a molecular weight of 610.76 g/mol. Its IUPAC name is 2-[3-[4-(diethylamino)anilino]-6-[4-[ethyl(methyl)amino]phenyl]azaniumylidenexanthen-9-yl]benzoate.

Molecular Properties

Compound Name2-[3-[4-(diethylamino)anilino]-6-[4-[ethyl(methyl)amino]phenyl]azaniumylidenexanthen-9-yl]benzoate
PubChem CID135611673
Molecular FormulaC39H38N4O3
Molecular Weight610.76 g/mol
Exact Mass610.29
IUPAC Name2-[3-[4-(diethylamino)anilino]-6-[4-[ethyl(methyl)amino]phenyl]azaniumylidenexanthen-9-yl]benzoate
SMILESCCN(C)c1ccc(/[NH+]=c2\ccc3c(-c4ccccc4C(=O)[O-])c4ccc(Nc5ccc(N(CC)CC)cc5)cc4oc-3c2)cc1
InChIInChI=1S/C39H38N4O3/c1-5-42(4)30-18-12-26(13-19-30)40-28-16-22-34-36(24-28)46-37-25-29(41-27-14-20-31(21-15-27)43(6-2)7-3)17-23-35(37)38(34)32-10-8-9-11-33(32)39(44)45/h8-25,41H,5-7H2,1-4H3,(H,44,45)/b40-28+
InChIKeyCYTGLTMWYSMQSL-JFXHSDHMSA-N
XLogP5.93
TPSA85.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.76
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 2-[3-[4-(diethylamino)anilino]-6-[4-[ethyl(methyl)amino]phenyl]azaniumylidenexanthen-9-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[6-(4-carboxyanilino)-9-(2-sulfonatophenyl)xanthen-3-ylidene]azaniumylbenzoate
CID 147201929
CID 175727431
CID 175727431
[9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-dimethylazanium
CID 58120347
[9-(2-carboxyphenyl)-6-[ethyl(methyl)amino]xanthen-3-ylidene]-dimethylazanium
CID 168793597
2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoate;perchloric acid
CID 170844072
2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoate;hydroxy-oxido-oxosilane;molybdenum(2+);hydroxide;trihydrate
CID 138400378
bis([9-(2-carboxyphenyl)-6-(ethylamino)xanthen-3-ylidene]-ethylazanium);dioxido(oxo)silane
CID 139595415
2-[3-(diethylamino)-6-ethyliminoxanthen-9-yl]benzoic acid;ethane
CID 142832415
[9-(2-carbamoylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 118912539
2-[3,6-bis[4-(dimethylamino)anilino]xanthen-10-ium-9-yl]benzoate
CID 135476618
2-[3-(ethylamino)-6-ethyliminoxanthen-9-yl]benzoate;molybdenum(2+);hydroxide;trihydrate
CID 170847356
1-[2-[3-(aziridin-1-ium-1-ylidene)-6-(diethylamino)xanthen-9-yl]phenyl]ethanone
CID 145053886

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(diethylamino)anilino]-6-[4-[ethyl(methyl)amino]phenyl]azaniumylidenexanthen-9-yl]benzoate?
The IUPAC name of 2-[3-[4-(diethylamino)anilino]-6-[4-[ethyl(methyl)amino]phenyl]azaniumylidenexanthen-9-yl]benzoate (CID 135611673) is 2-[3-[4-(diethylamino)anilino]-6-[4-[ethyl(methyl)amino]phenyl]azaniumylidenexanthen-9-yl]benzoate.
What is the SMILES notation for 2-[3-[4-(diethylamino)anilino]-6-[4-[ethyl(methyl)amino]phenyl]azaniumylidenexanthen-9-yl]benzoate?
The canonical SMILES for 2-[3-[4-(diethylamino)anilino]-6-[4-[ethyl(methyl)amino]phenyl]azaniumylidenexanthen-9-yl]benzoate is CCN(C)c1ccc(/[NH+]=c2\ccc3c(-c4ccccc4C(=O)[O-])c4ccc(Nc5ccc(N(CC)CC)cc5)cc4oc-3c2)cc1.
What is the InChIKey of 2-[3-[4-(diethylamino)anilino]-6-[4-[ethyl(methyl)amino]phenyl]azaniumylidenexanthen-9-yl]benzoate?
The InChIKey is CYTGLTMWYSMQSL-JFXHSDHMSA-N. The full InChI is InChI=1S/C39H38N4O3/c1-5-42(4)30-18-12-26(13-19-30)40-28-16-22-34-36(24-28)46-37-25-29(41-27-14-20-31(21-15-27)43(6-2)7-3)17-23-35(37)38(34)32-10-8-9-11-33(32)39(44)45/h8-25,41H,5-7H2,1-4H3,(H,44,45)/b40-28+.
What are the key properties of 2-[3-[4-(diethylamino)anilino]-6-[4-[ethyl(methyl)amino]phenyl]azaniumylidenexanthen-9-yl]benzoate?
2-[3-[4-(diethylamino)anilino]-6-[4-[ethyl(methyl)amino]phenyl]azaniumylidenexanthen-9-yl]benzoate has a molecular weight of 610.76 g/mol, XLogP of 5.93, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(diethylamino)anilino]-6-[4-[ethyl(methyl)amino]phenyl]azaniumylidenexanthen-9-yl]benzoate is sourced from PubChem (CID 135611673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).