Xanthylium, 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethyl-, perchlorate (1:1)

[9-(2-ethoxycarbonylphenyl)-6-(ethylamino)-2,7-dimethylxanthen-3-ylidene]-ethylazanium perchlorate

CAS: 13161-28-9

Molecular Formula	`C28H31ClN2O7`
Molecular Weight	543.0 g/mol
Topological Polar Surface Area	136.0 A2
Hydrogen Bond Donors	2
Hydrogen Bond Acceptors	8
Rotatable Bonds	7
Exact Mass	542.182
Heavy Atoms	38
Complexity	918.0

Chemical Identifiers

CAS Number	13161-28-9
SMILES	`CCNC1=CC2=C(C=C1C)C(=C3C=C(C(=[NH+]CC)C=C3O2)C)C4=CC=CC=C4C(=O)OCC.[O-]Cl(=O)(=O)=O`
InChIKey	`HDAFVOZRAUFNQH-UHFFFAOYSA-N`

📖 Product Overview

Xanthylium, 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethyl-, perchlorate (1:1) (CAS: 13161-28-9) is a chemical compound with molecular formula C28H31ClN2O7 and molecular weight 543.0 g/mol. Its IUPAC systematic name is [9-(2-ethoxycarbonylphenyl)-6-(ethylamino)-2,7-dimethylxanthen-3-ylidene]-ethylazanium perchlorate. Topological Polar Surface Area 136.0 A2 Hydrogen Bond Donors 2 Hydrogen Bond Acceptors 8 Rotatable Bonds 7 Exact Mass 542.182 Heavy Atoms 38 Complexity 918.0 InChI Key: HDAFVOZRAUFNQH-UHFFFAOYSA-N. SMILES: CCNC1=CC2=C(C=C1C)C(=C3C=C(C(=[NH+]CC)C=C3O2)C)C4=CC=CC=C4C(=O)OCC.[O-]Cl(=O)(=O)=O.

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