[6-(diethylamino)-9-[2-[2-(2-(18F)fluoroethoxy)ethoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium

C32H38FN2O4+ — CID 71450288

IUPAC[6-(diethylamino)-9-[2-[2-(2-(18F)fluoroethoxy)ethoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium
SMILESCCN(CC)c1ccc2c(-c3ccccc3C(=O)OCCOCC[18F])c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIInChI=1S/C32H38FN2O4/c1-5-34(6-2)23-13-15-27-29(21-23)39-30-22-24(35(7-3)8-4)14-16-28(30)31(27)25-11-9-10-12-26(25)32(36)38-20-19-37-18-17-33/h9-16,21-22H,5-8,17-20H2,1-4H3/q+1/i33-1
InChIKeyWGZKIIQYDIJYAA-VUKKNECJSA-N
MW532.67 g/mol
LogP6.01
Rot. Bonds12

About [6-(diethylamino)-9-[2-[2-(2-(18F)fluoroethoxy)ethoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium

[6-(diethylamino)-9-[2-[2-(2-(18F)fluoroethoxy)ethoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium (PubChem CID 71450288) has the molecular formula C32H38FN2O4+ and a molecular weight of 532.67 g/mol. Its IUPAC name is [6-(diethylamino)-9-[2-[2-(2-(18F)fluoroethoxy)ethoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium.

Molecular Properties

Compound Name[6-(diethylamino)-9-[2-[2-(2-(18F)fluoroethoxy)ethoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium
PubChem CID71450288
Molecular FormulaC32H38FN2O4+
Molecular Weight532.67 g/mol
Exact Mass532.28
IUPAC Name[6-(diethylamino)-9-[2-[2-(2-(18F)fluoroethoxy)ethoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium
SMILESCCN(CC)c1ccc2c(-c3ccccc3C(=O)OCCOCC[18F])c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIInChI=1S/C32H38FN2O4/c1-5-34(6-2)23-13-15-27-29(21-23)39-30-22-24(35(7-3)8-4)14-16-28(30)31(27)25-11-9-10-12-26(25)32(36)38-20-19-37-18-17-33/h9-16,21-22H,5-8,17-20H2,1-4H3/q+1/i33-1
InChIKeyWGZKIIQYDIJYAA-VUKKNECJSA-N
XLogP6.01
TPSA54.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.67
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [6-(diethylamino)-9-[2-[2-(2-(18F)fluoroethoxy)ethoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium 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

[6-(diethylamino)-9-[2-(5-methoxypentoxycarbonyl)phenyl]xanthen-3-ylidene]-diethylazanium
CID 121288265
[6-(diethylamino)-9-[2-[5-(2-methylprop-2-enoyloxy)pentoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 121288262
[9-(2-carbamoylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 118912539
[6-(diethylamino)-9-[2-(2-ethoxy-2-oxoethoxy)carbonylphenyl]xanthen-3-ylidene]-diethylazanium bromide
CID 159455815
[6-(diethylamino)-9-[2-[3-(2-methylbutanoylamino)propoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 118638187
[6-(diethylamino)-9-[2-[10-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 71476811
[6-(diethylamino)-9-[2-[9-(3,6-dihydroxy-4,5-dimethylcyclohexa-1,4-dien-1-yl)nonoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 122498144
[9-[2-(2-aminoethylcarbamoyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 15487029
[9-(2-butoxycarbonylphenyl)-6-[ethyl(2-methoxyethyl)amino]xanthen-3-ylidene]-ethyl-(2-methoxyethyl)azanium
CID 118638227
2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoate;perchloric acid
CID 170844072
[9-[2-[2-[3-[2-[4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]ethoxy]phenoxy]ethoxycarbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 102290532
[9-[2-[3-[(4-aminobenzoyl)amino]propoxycarbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-ethyl-propylazanium
CID 121246718

Frequently Asked Questions

What is the IUPAC name of [6-(diethylamino)-9-[2-[2-(2-(18F)fluoroethoxy)ethoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium?
The IUPAC name of [6-(diethylamino)-9-[2-[2-(2-(18F)fluoroethoxy)ethoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium (CID 71450288) is [6-(diethylamino)-9-[2-[2-(2-(18F)fluoroethoxy)ethoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium.
What is the SMILES notation for [6-(diethylamino)-9-[2-[2-(2-(18F)fluoroethoxy)ethoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium?
The canonical SMILES for [6-(diethylamino)-9-[2-[2-(2-(18F)fluoroethoxy)ethoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium is CCN(CC)c1ccc2c(-c3ccccc3C(=O)OCCOCC[18F])c3ccc(=[N+](CC)CC)cc-3oc2c1.
What is the InChIKey of [6-(diethylamino)-9-[2-[2-(2-(18F)fluoroethoxy)ethoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium?
The InChIKey is WGZKIIQYDIJYAA-VUKKNECJSA-N. The full InChI is InChI=1S/C32H38FN2O4/c1-5-34(6-2)23-13-15-27-29(21-23)39-30-22-24(35(7-3)8-4)14-16-28(30)31(27)25-11-9-10-12-26(25)32(36)38-20-19-37-18-17-33/h9-16,21-22H,5-8,17-20H2,1-4H3/q+1/i33-1.
What are the key properties of [6-(diethylamino)-9-[2-[2-(2-(18F)fluoroethoxy)ethoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium?
[6-(diethylamino)-9-[2-[2-(2-(18F)fluoroethoxy)ethoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium has a molecular weight of 532.67 g/mol, XLogP of 6.01, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(diethylamino)-9-[2-[2-(2-(18F)fluoroethoxy)ethoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium is sourced from PubChem (CID 71450288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).