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14777-25-4 | Propanedioic acid, compd. with 10-[3-(4-methyl-1-piperazinyl)propyl]-10H-phenothiazine (2:1)
CAS No: 14777-25-4 Catalog No: AG001F6X MDL No:
Product Description
Catalog Number:
AG001F6X
Chemical Name:
Propanedioic acid, compd. with 10-[3-(4-methyl-1-piperazinyl)propyl]-10H-phenothiazine (2:1)
CAS Number:
14777-25-4
Molecular Formula:
C26H33N3O8S
Molecular Weight:
547.6205
IUPAC Name:
10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine;propanedioic acid
InChI:
InChI=1S/C20H25N3S.2C3H4O4/c1-21-13-15-22(16-14-21)11-6-12-23-17-7-2-4-9-19(17)24-20-10-5-3-8-18(20)23;2*4-2(5)1-3(6)7/h2-5,7-10H,6,11-16H2,1H3;2*1H2,(H,4,5)(H,6,7)
InChI Key:
LXOKLRDDOBCJJT-UHFFFAOYSA-N
SMILES:
CN1CCN(CC1)CCCN1c2ccccc2Sc2c1cccc2.OC(=O)CC(=O)O.OC(=O)CC(=O)O
EC Number:
238-842-8
UNII:
94LL6T81RI
Properties
Complexity:
458
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
547.199g/mol
Formal Charge:
0
Heavy Atom Count:
38
Hydrogen Bond Acceptor Count:
12
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
547.623g/mol
Monoisotopic Mass:
547.199g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
184A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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