[6-(diethylamino)xanthen-3-ylidene]-diethylazanium

C21H27N2O+ — CID 16525

IUPAC[6-(diethylamino)xanthen-3-ylidene]-diethylazanium
SMILESCCN(CC)c1ccc2cc3ccc(=[N+](CC)CC)cc-3oc2c1
InChIInChI=1S/C21H27N2O/c1-5-22(6-2)18-11-9-16-13-17-10-12-19(23(7-3)8-4)15-21(17)24-20(16)14-18/h9-15H,5-8H2,1-4H3/q+1
InChIKeyBIOUTGSRJYRPFT-UHFFFAOYSA-N
MW323.46 g/mol
LogP4.20
Rot. Bonds5

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

[6-(diethylamino)xanthen-3-ylidene]-diethylazanium (PubChem CID 16525) has the molecular formula C21H27N2O+ and a molecular weight of 323.46 g/mol. Its IUPAC name is [6-(diethylamino)xanthen-3-ylidene]-diethylazanium.

Molecular Properties

Compound Name[6-(diethylamino)xanthen-3-ylidene]-diethylazanium
PubChem CID16525
Molecular FormulaC21H27N2O+
Molecular Weight323.46 g/mol
Exact Mass323.21
IUPAC Name[6-(diethylamino)xanthen-3-ylidene]-diethylazanium
SMILESCCN(CC)c1ccc2cc3ccc(=[N+](CC)CC)cc-3oc2c1
InChIInChI=1S/C21H27N2O/c1-5-22(6-2)18-11-9-16-13-17-10-12-19(23(7-3)8-4)15-21(17)24-20(16)14-18/h9-15H,5-8H2,1-4H3/q+1
InChIKeyBIOUTGSRJYRPFT-UHFFFAOYSA-N
XLogP4.20
TPSA19.39 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Pyronine
CID 7085
4-Methyl-7-diethylaminocoumarin
CID 7050
Damc
CID 6867
Pyronine B
CID 16524
7-Diethylaminocoumarin
CID 88598
C.I. Basic Blue 3
CID 118408
Tetramethylrosamine
CID 2762681
Phenoxazin-5-ium, 3-(diethylamino)-7-(dimethylamino)-2-methyl-, chloride (1:1)
CID 102162
Zinc00236161
CID 614607
2,2'-Spirobi[2H-1-benzopyran]-7-amine, N,N-diethyl-3'-phenyl-
CID 171454
Rosamine
CID 2762680
1-Ethyl-5-(3-(piperidin-1-yl)propoxy)-1,2,3,4-tetrahydroquinoline
CID 10063514

Frequently Asked Questions

What is the IUPAC name of [6-(diethylamino)xanthen-3-ylidene]-diethylazanium?
The IUPAC name of [6-(diethylamino)xanthen-3-ylidene]-diethylazanium (CID 16525) is [6-(diethylamino)xanthen-3-ylidene]-diethylazanium.
What is the SMILES notation for [6-(diethylamino)xanthen-3-ylidene]-diethylazanium?
The canonical SMILES for [6-(diethylamino)xanthen-3-ylidene]-diethylazanium is CCN(CC)c1ccc2cc3ccc(=[N+](CC)CC)cc-3oc2c1.
What is the InChIKey of [6-(diethylamino)xanthen-3-ylidene]-diethylazanium?
The InChIKey is BIOUTGSRJYRPFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N2O/c1-5-22(6-2)18-11-9-16-13-17-10-12-19(23(7-3)8-4)15-21(17)24-20(16)14-18/h9-15H,5-8H2,1-4H3/q+1.
What are the key properties of [6-(diethylamino)xanthen-3-ylidene]-diethylazanium?
[6-(diethylamino)xanthen-3-ylidene]-diethylazanium has a molecular weight of 323.46 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(diethylamino)xanthen-3-ylidene]-diethylazanium is sourced from PubChem (CID 16525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).