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1-[(1S,2S,4S,5S,7S,10R,11S,13S,14R,15S)-5-(acetyloxy)-14-hydroxy-2,15-dimethyl-4-(1-methylpiperidin-1-ium-1-yl)tetracyclo[8.7.0.02,7.011,15]heptadecan-13-yl]-1-methylpiperidin-1-ium dibromide
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ChemBase ID:
165350
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Molecular Formular:
C33H58Br2N2O3
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Molecular Mass:
690.63322
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Monoisotopic Mass:
688.28141773
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SMILES and InChIs
SMILES:
[C@H]1([C@H](C[C@H]2[C@](C1)([C@@H]1[C@@H](CC2)[C@H]2[C@](CC1)([C@H]([C@H](C2)[N+]1(CCCCC1)C)O)C)C)OC(=O)C)[N+]1(CCCCC1)C.[Br-].[Br-]
Canonical SMILES:
CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@@H]1[N+]1(C)CCCCC1)C)CC[C@]1([C@H]3C[C@@H]([C@@H]1O)[N+]1(C)CCCCC1)C.[Br-].[Br-]
InChI:
InChI=1S/C33H58N2O3.2BrH/c1-23(36)38-30-20-24-12-13-25-26(33(24,3)22-29(30)35(5)18-10-7-11-19-35)14-15-32(2)27(25)21-28(31(32)37)34(4)16-8-6-9-17-34;;/h24-31,37H,6-22H2,1-5H3;2*1H/q+2;;/p-2/t24-,25+,26-,27-,28-,29-,30-,31-,32-,33-;;/m0../s1
InChIKey:
SUKULMJPMHYWKC-GMMLHHOXSA-L
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Cite this record
CBID:165350 http://www.chembase.cn/molecule-165350.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-[(1S,2S,4S,5S,7S,10R,11S,13S,14R,15S)-5-(acetyloxy)-14-hydroxy-2,15-dimethyl-4-(1-methylpiperidin-1-ium-1-yl)tetracyclo[8.7.0.02,7.011,15]heptadecan-13-yl]-1-methylpiperidin-1-ium dibromide
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IUPAC Traditional name
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1-[(1S,2S,4S,5S,7S,10R,11S,13S,14R,15S)-5-(acetyloxy)-14-hydroxy-2,15-dimethyl-4-(1-methylpiperidin-1-ium-1-yl)tetracyclo[8.7.0.02,7.011,15]heptadecan-13-yl]-1-methylpiperidin-1-ium dibromide
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Synonyms
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1,1'-(3α,17β-Dihydroxy-5α-androstan-2β,16β-ylene)bis[1-methylpiperidinium Dibromide 3-Acetate
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1,1'-[(2β,3α,5α,16β,17β)-3-(Acetyloxy)-17-hydroxyandrostane-2,16-diyl]bis[1-methylpiperidinium]dibromide
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Dacuronium Bromide
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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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12.898565
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H Acceptors
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2
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H Donor
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1
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LogD (pH = 5.5)
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-3.7113726
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LogD (pH = 7.4)
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-3.7113466
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Log P
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-3.7113729
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Molar Refractivity
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176.0705 cm3
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Polarizability
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61.447315 Å3
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Polar Surface Area
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46.53 Å2
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Rotatable Bonds
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4
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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