[9-(2-carbamoylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium

C28H32N3O2+ — CID 118912539

IUPAC[9-(2-carbamoylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
SMILESCCN(CC)c1ccc2c(-c3ccccc3C(N)=O)c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIInChI=1S/C28H31N3O2/c1-5-30(6-2)19-13-15-23-25(17-19)33-26-18-20(31(7-3)8-4)14-16-24(26)27(23)21-11-9-10-12-22(21)28(29)32/h9-18H,5-8H2,1-4H3,(H-,29,32)/p+1
InChIKeySJFNGAAFGFOLLP-UHFFFAOYSA-O
MW442.58 g/mol
LogP4.96
Rot. Bonds7

About [9-(2-carbamoylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium

[9-(2-carbamoylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium (PubChem CID 118912539) has the molecular formula C28H32N3O2+ and a molecular weight of 442.58 g/mol. Its IUPAC name is [9-(2-carbamoylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium.

Molecular Properties

Compound Name[9-(2-carbamoylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
PubChem CID118912539
Molecular FormulaC28H32N3O2+
Molecular Weight442.58 g/mol
Exact Mass442.25
IUPAC Name[9-(2-carbamoylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
SMILESCCN(CC)c1ccc2c(-c3ccccc3C(N)=O)c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIInChI=1S/C28H31N3O2/c1-5-30(6-2)19-13-15-23-25(17-19)33-26-18-20(31(7-3)8-4)14-16-24(26)27(23)21-11-9-10-12-22(21)28(29)32/h9-18H,5-8H2,1-4H3,(H-,29,32)/p+1
InChIKeySJFNGAAFGFOLLP-UHFFFAOYSA-O
XLogP4.96
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.58
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [9-(2-carbamoylphenyl)-6-(diethylamino)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

2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoate;perchloric acid
CID 170844072
[9-[2-(2-aminoethylcarbamoyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 15487029
[6-(diethylamino)-9-[2-(5-methoxypentoxycarbonyl)phenyl]xanthen-3-ylidene]-diethylazanium
CID 121288265
[6-(diethylamino)-9-[2-(2-ethoxy-2-oxoethoxy)carbonylphenyl]xanthen-3-ylidene]-diethylazanium bromide
CID 159455815
[6-(diethylamino)-9-[2-(4-methylpiperazine-1-carbonyl)phenyl]xanthen-3-ylidene]-diethylazanium chloride
CID 140863563
[6-(diethylamino)-9-[2-[2-(2-(18F)fluoroethoxy)ethoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 71450288
[6-(diethylamino)-9-(2-hydroperoxyphenyl)xanthen-3-ylidene]-diethylazanium
CID 129107919
2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoate;hydroxy-oxido-oxosilane;molybdenum(2+);hydroxide;trihydrate
CID 138400378
[6-(diethylamino)-9-[2-[methyl(prop-2-ynyl)carbamoyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 88566685
tetrakis([9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium);dioxido(dioxo)molybdenum;dioxido(oxo)silane
CID 90474213
[6-(diethylamino)-9-[2-[[(2R)-1-hydroxypropan-2-yl]carbamoyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 101251572
[9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-dimethylazanium
CID 58120347

Frequently Asked Questions

What is the IUPAC name of [9-(2-carbamoylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium?
The IUPAC name of [9-(2-carbamoylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium (CID 118912539) is [9-(2-carbamoylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium.
What is the SMILES notation for [9-(2-carbamoylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium?
The canonical SMILES for [9-(2-carbamoylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium is CCN(CC)c1ccc2c(-c3ccccc3C(N)=O)c3ccc(=[N+](CC)CC)cc-3oc2c1.
What is the InChIKey of [9-(2-carbamoylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium?
The InChIKey is SJFNGAAFGFOLLP-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H31N3O2/c1-5-30(6-2)19-13-15-23-25(17-19)33-26-18-20(31(7-3)8-4)14-16-24(26)27(23)21-11-9-10-12-22(21)28(29)32/h9-18H,5-8H2,1-4H3,(H-,29,32)/p+1.
What are the key properties of [9-(2-carbamoylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium?
[9-(2-carbamoylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium has a molecular weight of 442.58 g/mol, XLogP of 4.96, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [9-(2-carbamoylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium is sourced from PubChem (CID 118912539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).