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2-[6-(diethylamino)-3-(diethyliminiumyl)-3H-xanthen-9-yl]-5-[(2-sulfanylethyl)sulfamoyl]benzene-1-sulfonate
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ChemBase ID:
177998
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Molecular Formular:
C29H35N3O6S3
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Molecular Mass:
617.7997
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Monoisotopic Mass:
617.16879886
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SMILES and InChIs
SMILES:
c1(ccc2c(c1)oc1c(c2c2ccc(cc2S(=O)(=O)[O-])S(=O)(=O)NCCS)ccc(=[N+](CC)CC)c1)N(CC)CC
Canonical SMILES:
SCCNS(=O)(=O)c1ccc(c(c1)S(=O)(=O)[O-])c1c2ccc(=[N+](CC)CC)cc2oc2c1ccc(c2)N(CC)CC
InChI:
InChI=1S/C29H35N3O6S3/c1-5-31(6-2)20-9-12-23-26(17-20)38-27-18-21(32(7-3)8-4)10-13-24(27)29(23)25-14-11-22(19-28(25)41(35,36)37)40(33,34)30-15-16-39/h9-14,17-19,30H,5-8,15-16H2,1-4H3,(H-,35,36,37,39)
InChIKey:
HVRFTHKYWFEESG-UHFFFAOYSA-N
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Cite this record
CBID:177998 http://www.chembase.cn/molecule-177998.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-[6-(diethylamino)-3-(diethyliminiumyl)-3H-xanthen-9-yl]-5-[(2-sulfanylethyl)sulfamoyl]benzene-1-sulfonate
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IUPAC Traditional name
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2-[3-(diethylamino)-6-(diethyliminio)xanthen-9-yl]-5-[(2-sulfanylethyl)sulfamoyl]benzenesulfonate
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Synonyms
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N-[6-(Diethylamino)-9-[4-[[(2-thioethyl)amino]sulfonyl]-2-sulfophenyl]-3H-xanthen-3-ylidene]-N-ethyl-ethanaminium Inner Salt
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3,6-Bis(diethylamino)-9-[4-[[(2-mercaptoethyl)amino]sulfonyl]-2-sulfophenyl]xanthylium Inner Salt
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Sulfo Rhodamine Amidoethyl Mercaptan
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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-2.1662412
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H Acceptors
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7
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H Donor
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2
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LogD (pH = 5.5)
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2.3313372
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LogD (pH = 7.4)
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2.3514485
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Log P
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-0.484326
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Molar Refractivity
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189.6942 cm3
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Polarizability
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64.77022 Å3
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Polar Surface Area
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118.85 Å2
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Rotatable Bonds
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9
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Lipinski's Rule of Five
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false
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DETAILS
DETAILS
TRC
PATENTS
PATENTS
PubChem Patent
Google Patent