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Home > Quinoline > 936233-01-1
936233-01-1 | (S)-5-(3-Isobutyl-piperazine-1-sulfonyl)-isoquinoline dihydrochloride
CAS No: 936233-01-1 Catalog No: AG00GV06 MDL No:MFCD09834594
Product Description
Catalog Number:
AG00GV06
Chemical Name:
(S)-5-(3-Isobutyl-piperazine-1-sulfonyl)-isoquinoline dihydrochloride
CAS Number:
936233-01-1
Molecular Formula:
C17H23N3O2S
Molecular Weight:
333.4484
MDL Number:
MFCD09834594
IUPAC Name:
5-[(3S)-3-(2-methylpropyl)piperazin-1-yl]sulfonylisoquinoline;dihydrochloride
InChI:
InChI=1S/C17H23N3O2S.2ClH/c1-13(2)10-15-12-20(9-8-19-15)23(21,22)17-5-3-4-14-11-18-7-6-16(14)17;;/h3-7,11,13,15,19H,8-10,12H2,1-2H3;2*1H/t15-;;/m0../s1
InChI Key:
MQJQSMWCGPCSMI-CKUXDGONSA-N
SMILES:
CC(C[C@@H]1NCCN(C1)S(=O)(=O)c1cccc2c1ccnc2)C
Properties
Complexity:
489
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
405.104g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
406.366g/mol
Monoisotopic Mass:
405.104g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
70.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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