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ammonium 3-(2-{[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino}ethoxy)-4-methoxyphenyl sulfate
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ChemBase ID:
171064
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Molecular Formular:
C24H29N3O8S
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Molecular Mass:
519.56736
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Monoisotopic Mass:
519.1675359
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SMILES and InChIs
SMILES:
c1ccc2c(c1)c1c([nH]2)cccc1OCC(CNCCOc1c(ccc(c1)OS(=O)(=O)[O-])OC)O.[NH4+]
Canonical SMILES:
COc1ccc(cc1OCCNCC(COc1cccc2c1c1ccccc1[nH]2)O)OS(=O)(=O)[O-].[NH4+]
InChI:
InChI=1S/C24H26N2O8S.H3N/c1-31-21-10-9-17(34-35(28,29)30)13-23(21)32-12-11-25-14-16(27)15-33-22-8-4-7-20-24(22)18-5-2-3-6-19(18)26-20;/h2-10,13,16,25-27H,11-12,14-15H2,1H3,(H,28,29,30);1H3
InChIKey:
KEUJXTPIAZIAFT-UHFFFAOYSA-N
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Cite this record
CBID:171064 http://www.chembase.cn/molecule-171064.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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ammonium 3-(2-{[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino}ethoxy)-4-methoxyphenyl sulfate
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IUPAC Traditional name
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ammonium 3-(2-{[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino}ethoxy)-4-methoxyphenyl sulfate
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Synonyms
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3-[2-[[3-(9H-Carbazol-4-yloxy)-2-hydroxypropyl]amino]ethoxy]-4-methoxyphenol 1-(Hydrogen Sulfate) Ammonium Salt
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5'-Hydroxyphenyl Carvedilol Sulfate Ammonium Salt
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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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-2.2038267
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H Acceptors
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8
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H Donor
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3
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LogD (pH = 5.5)
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1.4273137
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LogD (pH = 7.4)
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1.4088182
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Log P
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1.427552
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Molar Refractivity
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126.4887 cm3
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Polarizability
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53.026127 Å3
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Polar Surface Area
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142.17 Å2
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Rotatable Bonds
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12
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Lipinski's Rule of Five
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false
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PROPERTIES
PROPERTIES
Safety Information
Product Information
Bioassay(PubChem)
DETAILS
DETAILS
TRC
PATENTS
PATENTS
PubChem Patent
Google Patent