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100735-03-3 | Phenothiazine, 10-[3-(dimethylamino)-2-methylpropyl]-2-nitro-, maleate (7CI)
CAS No: 100735-03-3 Catalog No: AG0002R6 MDL No:
Product Description
Catalog Number:
AG0002R6
Chemical Name:
Phenothiazine, 10-[3-(dimethylamino)-2-methylpropyl]-2-nitro-, maleate (7CI)
CAS Number:
100735-03-3
Molecular Formula:
C22H25N3O6S
Molecular Weight:
459.5154
IUPAC Name:
(Z)-but-2-enedioic acid;N,N,2-trimethyl-3-(2-nitrophenothiazin-10-yl)propan-1-amine
InChI:
InChI=1S/C18H21N3O2S.C4H4O4/c1-13(11-19(2)3)12-20-15-6-4-5-7-17(15)24-18-9-8-14(21(22)23)10-16(18)20;5-3(6)1-2-4(7)8/h4-10,13H,11-12H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChI Key:
BDULXYUQRNNEEB-BTJKTKAUSA-N
SMILES:
CN(CC(CN1c2ccccc2Sc2c1cc(cc2)[N+](=O)[O-])C)C.OC(=O)/C=C\C(=O)O
Properties
Complexity:
561
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
459.146g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
459.517g/mol
Monoisotopic Mass:
459.146g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
152A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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