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329216-69-5 | 2-(2-(2-(4-(Dibenzo[b,f][1,4]thiazepin-11-yl)piperazin-1-yl)ethoxy)ethoxy)ethanol dihydrochloride
CAS No: 329216-69-5 Catalog No: AG00CNHV MDL No:MFCD09260029
Product Description
Catalog Number:
AG00CNHV
Chemical Name:
2-(2-(2-(4-(Dibenzo[b,f][1,4]thiazepin-11-yl)piperazin-1-yl)ethoxy)ethoxy)ethanol dihydrochloride
CAS Number:
329216-69-5
Molecular Formula:
C23H29N3O3S
Molecular Weight:
427.5597
MDL Number:
MFCD09260029
IUPAC Name:
2-[2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethoxy]ethanol;dihydrochloride
InChI:
InChI=1S/C23H29N3O3S.2ClH/c27-14-16-29-18-17-28-15-13-25-9-11-26(12-10-25)23-19-5-1-3-7-21(19)30-22-8-4-2-6-20(22)24-23;;/h1-8,27H,9-18H2;2*1H
InChI Key:
QRORFEXFOUXHFS-UHFFFAOYSA-N
SMILES:
OCCOCCOCCN1CCN(CC1)C1=Nc2ccccc2Sc2c1cccc2
Properties
Complexity:
542
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
499.146g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
500.479g/mol
Monoisotopic Mass:
499.146g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
82.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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