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101040-83-9 | Piperazine, 1-(8-chloro-10,11-dihydrodibenzo[b,f]thiepin-10-yl)-4-(3-methoxypropyl)-, (2Z)-2-butenedioate (1:2)
CAS No: 101040-83-9 Catalog No: AG0003MC MDL No:
Product Description
Catalog Number:
AG0003MC
Chemical Name:
Piperazine, 1-(8-chloro-10,11-dihydrodibenzo[b,f]thiepin-10-yl)-4-(3-methoxypropyl)-, (2Z)-2-butenedioate (1:2)
CAS Number:
101040-83-9
Molecular Formula:
C30H35ClN2O9S
Molecular Weight:
635.1249
IUPAC Name:
but-2-enedioic acid;1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-(3-methoxypropyl)piperazine
InChI:
InChI=1S/C22H27ClN2OS.2C4H4O4/c1-26-14-4-9-24-10-12-25(13-11-24)20-15-17-5-2-3-6-21(17)27-22-8-7-18(23)16-19(20)22;2*5-3(6)1-2-4(7)8/h2-3,5-8,16,20H,4,9-15H2,1H3;2*1-2H,(H,5,6)(H,7,8)
InChI Key:
OUGOQHGOOQVVTI-UHFFFAOYSA-N
SMILES:
OC(=O)/C=C\C(=O)O.OC(=O)/C=C\C(=O)O.COCCCN1CCN(CC1)C1Cc2ccccc2Sc2c1cc(Cl)cc2
Properties
Complexity:
579
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
634.175g/mol
Formal Charge:
0
Heavy Atom Count:
43
Hydrogen Bond Acceptor Count:
12
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
635.125g/mol
Monoisotopic Mass:
634.175g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
190A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
2
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