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127906-29-0 | 1,4-Benzenediol, 2-[[2-[(dimethylamino)methyl]phenyl]thio]-, (2Z)-2-butenedioate (1:1) (salt) (9CI)
CAS No: 127906-29-0 Catalog No: AG000XK4 MDL No:
Product Description
Catalog Number:
AG000XK4
Chemical Name:
1,4-Benzenediol, 2-[[2-[(dimethylamino)methyl]phenyl]thio]-, (2Z)-2-butenedioate (1:1) (salt) (9CI)
CAS Number:
127906-29-0
Molecular Formula:
C19H21NO6S
Molecular Weight:
391.4381
IUPAC Name:
but-2-enedioic acid;2-[2-[(dimethylamino)methyl]phenyl]sulfanylbenzene-1,4-diol
InChI:
InChI=1S/C15H17NO2S.C4H4O4/c1-16(2)10-11-5-3-4-6-14(11)19-15-9-12(17)7-8-13(15)18;5-3(6)1-2-4(7)8/h3-9,17-18H,10H2,1-2H3;1-2H,(H,5,6)(H,7,8)
InChI Key:
VFQRPVBDMLWKFF-UHFFFAOYSA-N
SMILES:
CN(Cc1ccccc1Sc1cc(O)ccc1O)C.OC(=O)/C=C\C(=O)O
Properties
Complexity:
394
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
391.109g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
391.438g/mol
Monoisotopic Mass:
391.109g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
144A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
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