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74037-80-2 | (1r,2s)-2-(2-chlorophenyl)-2-[4-(4-methoxybenzyl)piperazin-1-yl]-1-phenylethanol dihydrochloride
CAS No: 74037-80-2 Catalog No: AG005I7C MDL No:
Product Description
Catalog Number:
AG005I7C
Chemical Name:
(1r,2s)-2-(2-chlorophenyl)-2-[4-(4-methoxybenzyl)piperazin-1-yl]-1-phenylethanol dihydrochloride
CAS Number:
74037-80-2
Molecular Formula:
C26H31Cl3N2O2
Molecular Weight:
509.8955
IUPAC Name:
(1R,2S)-2-(2-chlorophenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-1-phenylethanol;dihydrochloride
InChI:
InChI=1S/C26H29ClN2O2.2ClH/c1-31-22-13-11-20(12-14-22)19-28-15-17-29(18-16-28)25(23-9-5-6-10-24(23)27)26(30)21-7-3-2-4-8-21;;/h2-14,25-26,30H,15-19H2,1H3;2*1H/t25-,26+;;/m0../s1
InChI Key:
DVHWCHJHMIUEDI-WDBMUBOCSA-N
SMILES:
COc1ccc(cc1)CN1CCN(CC1)[C@@H](c1ccccc1Cl)[C@@H](c1ccccc1)O.Cl.Cl
Properties
Complexity:
514
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
508.145g/mol
Formal Charge:
0
Heavy Atom Count:
33
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
509.896g/mol
Monoisotopic Mass:
508.145g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
35.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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