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129915-24-8 | 1,2-Dithia-5,9-diazacycloundecane, 7-(4-bromobutyl)-3,3,11,11-tetramethyl-, hydrobromide (1:2)
CAS No: 129915-24-8 Catalog No: AG000TSO MDL No:
Product Description
Catalog Number:
AG000TSO
Chemical Name:
1,2-Dithia-5,9-diazacycloundecane, 7-(4-bromobutyl)-3,3,11,11-tetramethyl-, hydrobromide (1:2)
CAS Number:
129915-24-8
Molecular Formula:
C15H33Br3N2S2
Molecular Weight:
545.2779
IUPAC Name:
7-(4-bromobutyl)-3,3,11,11-tetramethyl-1,2-dithia-5,9-diazacycloundecane;dihydrobromide
InChI:
InChI=1S/C15H31BrN2S2.2BrH/c1-14(2)11-17-9-13(7-5-6-8-16)10-18-12-15(3,4)20-19-14;;/h13,17-18H,5-12H2,1-4H3;2*1H
InChI Key:
KMXRYUCLHHUOPY-UHFFFAOYSA-N
SMILES:
BrCCCCC1CNCC(C)(C)SSC(CNC1)(C)C.Br.Br
Properties
Complexity:
251
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
543.961g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
545.275g/mol
Monoisotopic Mass:
541.964g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
74.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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