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15037-50-0 | Butanedioic acid, compd. with 10-[3-(4-phenyl-1-piperidinyl)propyl]-10H-phenothiazine (1:1)
CAS No: 15037-50-0 Catalog No: AG001MKE MDL No:
Product Description
Catalog Number:
AG001MKE
Chemical Name:
Butanedioic acid, compd. with 10-[3-(4-phenyl-1-piperidinyl)propyl]-10H-phenothiazine (1:1)
CAS Number:
15037-50-0
Molecular Formula:
C30H34N2O4S
Molecular Weight:
518.6670
IUPAC Name:
butanedioic acid;10-[3-(4-phenylpiperidin-1-yl)propyl]phenothiazine
InChI:
InChI=1S/C26H28N2S.C4H6O4/c1-2-9-21(10-3-1)22-15-19-27(20-16-22)17-8-18-28-23-11-4-6-13-25(23)29-26-14-7-5-12-24(26)28;5-3(6)1-2-4(7)8/h1-7,9-14,22H,8,15-20H2;1-2H2,(H,5,6)(H,7,8)
InChI Key:
NTSGGDGLMBAGEN-UHFFFAOYSA-N
SMILES:
c1ccc(cc1)C1CCN(CC1)CCCN1c2ccccc2Sc2c1cccc2.OC(=O)CCC(=O)O
Properties
Complexity:
568
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
518.224g/mol
Formal Charge:
0
Heavy Atom Count:
37
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
518.672g/mol
Monoisotopic Mass:
518.224g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
106A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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