ethyl 2-[(3Z)-6-(ethylamino)-3-(ethylimino)-2,7-dimethyl-3H-xanthen-9-yl]benzoate hydrochloride

• ChemBase ID: 3468
• Molecular Formular: C28H31ClN2O3
• Molecular Mass: 479.01034
• Monoisotopic Mass: 478.20232054
• SMILES: Cl.CCOC(=O)c1ccccc1c1c2cc(C)c(cc2oc2c/c(=N/CC)/c(C)cc12)NCC
• Canonical SMILES: CCOC(=O)c1ccccc1c1c2cc(C)/c(=N\CC)/cc2oc2c1cc(C)c(c2)NCC.Cl
• InChI: InChI=1S/C28H30N2O3.ClH/c1-6-29-23-15-25-21(13-17(23)4)27(19-11-9-10-12-20(19)28(31)32-8-3)22-14-18(5)24(30-7-2)16-26(22)33-25;/h9-16,29H,6-8H2,1-5H3;1H/b30-24-
• InChIKey: VYXSBFYARXAAKO-BXMGYBSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(3Z)-6-(ethylamino)-3-(ethylimino)-2,7-dimethyl-3H-xanthen-9-yl]benzoate hydrochloride
• IUPAC Traditional name: ethyl 2-[(6Z)-3-(ethylamino)-6-(ethylimino)-2,7-dimethylxanthen-9-yl]benzoate hydrochloride
• Synonyms: Rhodamine 6g

Database IDs

• CAS Number: 989-38-8
• PubChem SID: 46505461; 160966907
• PubChem CID: 235227; 65211

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.627902
• LogD (pH = 7.4): 5.328475
• Log P: 5.350967
• Molar Refractivity: 146.9925 cm^3
• Polarizability: 50.481087 Å^3
• Polar Surface Area: 59.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 2.62
• LOG S: -6.18
• Solubility (Water): 3.14e-04 g/l

DETAILS

DrugBank - DB03825

Drug information: experimental