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2-{(E)-[3-{[(carboxymethyl)amino]methyl}-4-hydroxy-2-methyl-5-(propan-2-yl)phenyl][3-{[(carboxymethyl)amino]methyl}-2-methyl-4-oxo-5-(propan-2-yl)cyclohexa-2,5-dien-1-ylidene]methyl}benzenesulfonate (non-preferred name)

Catalog ID
STL147074
SMILES OC(=O)CNCC1=C(C)/C(=C(/c2ccccc2S(=O)(=O)[O-])\c2cc(C(C)C)c(c(c2C)CNCC(=O)O)O)/C=C(C1=O)C(C)C

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We supply compounds in quantities from 1 mg up to 5 g for research and development purposes only.

We do not supply quantities above 5 g.

Structure and other identifiers

2D representation rendered from the SMILES, with core physicochemical data.
Formula C33H39N2O9S MW 639.75 g/mol Purity >90% as per NMR
InChI
InChI=1S/C33H40N2O9S/c1-17(2)22-11-24(19(5)26(32(22)40)13-34-15-29(36)37)31(21-9-7-8-10-28(21)45(42,43)44)25-12-23(18(3)4)33(41)27(20(25)6)14-35-16-30(38)39/h7-12,17-18,34-35,40H,13-16H2,1-6H3,(H,36,37)(H,38,39)(H,42,43,44)/p-1/b31-25-
InChIKey
RDBWSROLBMPDPT-GDWJVWIDSA-M
Synonyms

2((E)(3(((carboxymethyl)amino)methyl)4hydroxy2methyl5(propan2yl)phenyl)(3(((carboxymethyl)amino)methyl)2methyl4oxo5(propan2yl)cyclohexa25dien1ylidene)methyl)benzenesulfonate(
2((E)(3((carboxymethylamino)methyl)4hydroxy2methyl5propan2ylphenyl)(3((carboxymethylamino)methyl)2methyl4oxo5propan2ylcyclohexa25dien1ylidene)methyl)benzenesulfonate
CC1=C(C(=C(C=C1C(=C2C=C(C(=O)C(=C2C)CNCC(=O)O)C(C)C)C3=CC=CC=C3S(=O)(=O)(O))C(C)C)O)CNCC(=O)O
InChI=1SC33H40N2O9Sc117(2)221124(19(5)26(32(22)40)13341529(36)37)31(219781028(21)45(4243)44)251223(18(3)4)33(41)27(20(25)6)14351630(38)39h7121718343540H1316H216H3(H3637)(H3839)(H424344)p1b3125
OC(=O)CNCC1=C(C)C(=C(c2ccccc2S(=O)(=O)(O))c2cc(C(C)C)c(c(c2C)CNCC(=O)O)O)C=C(C1=O)C(C)C
OC(=O)CNCC1=C(C)C(=C(c2ccccc2S(=O)(=O)(O))c2cc(C(C)C)c(c(c2C)CNCC(=O)O)O)C=C(C1=O)C(C)C(Na+)
sodium(E)2((3(((carboxymethyl)amino)methyl)4hydroxy5isopropyl2methylphenyl)(3(((carboxymethyl)amino)methyl)5isopropyl2methyl4oxocyclohexa25dien1ylidene)methyl)benzenesulfonate
ZINC000150390069

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Available files

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