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16-[4-({2-[(2-methylprop-2-enoyl)oxy]ethyl}sulfamoyl)-2-sulfonatophenyl]-3-oxa-9λ5,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-9-ylium
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ChemBase ID:
178316
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Molecular Formular:
C37H39N3O8S2
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Molecular Mass:
717.85086
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Monoisotopic Mass:
717.21785722
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SMILES and InChIs
SMILES:
C1N2c3c(CC1)c1c(cc3CCC2)C(=c2c(O1)c1c3=[N+](CCC1)CCCc3c2)c1ccc(cc1S(=O)(=O)[O-])S(=O)(=O)NCCOC(=O)C(=C)C
Canonical SMILES:
O=C(C(=C)C)OCCNS(=O)(=O)c1ccc(c(c1)S(=O)(=O)[O-])C1=c2cc3CCC[N+]4=c3c(c2Oc2c1cc1CCCN3c1c2CCC3)CCC4
InChI:
InChI=1S/C37H39N3O8S2/c1-22(2)37(41)47-18-13-38-49(42,43)25-11-12-26(31(21-25)50(44,45)46)32-29-19-23-7-3-14-39-16-5-9-27(33(23)39)35(29)48-36-28-10-6-17-40-15-4-8-24(34(28)40)20-30(32)36/h11-12,19-21,38H,1,3-10,13-18H2,2H3
InChIKey:
GGIHEKLPCWRVCM-UHFFFAOYSA-N
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Cite this record
CBID:178316 http://www.chembase.cn/molecule-178316.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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16-[4-({2-[(2-methylprop-2-enoyl)oxy]ethyl}sulfamoyl)-2-sulfonatophenyl]-3-oxa-9λ5,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-9-ylium
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IUPAC Traditional name
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16-[4-({2-[(2-methylprop-2-enoyl)oxy]ethyl}sulfamoyl)-2-sulfonatophenyl]-3-oxa-9λ5,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-9-ylium
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Synonyms
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Texas Red®-methacrylate
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2,3,6,7,12,13,16,17-Octahydro-9-[4-[[[2-[(2-methyl-1-oxo-2-propenyl)oxy]ethyl]amino]sulfonyl]-2-sulfophenyl]-1H,5H,11H,15H-xantheno[2,3,4-ij:5,6,7-i'j']diquinolizin-18-ium Inner 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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-1.9585376
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H Acceptors
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8
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H Donor
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1
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LogD (pH = 5.5)
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3.3143568
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LogD (pH = 7.4)
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3.3185587
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Log P
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0.84968686
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Molar Refractivity
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212.9477 cm3
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Polarizability
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73.93288 Å3
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Polar Surface Area
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145.15 Å2
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Rotatable Bonds
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8
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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)
PATENTS
PATENTS
PubChem Patent
Google Patent