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87338-08-7 | 1,7-Diazacycloheptadecane, 1,7-bis[(4-methylphenyl)sulfonyl]-
CAS No: 87338-08-7 Catalog No: AG004HO8 MDL No:
Product Description
Catalog Number:
AG004HO8
Chemical Name:
1,7-Diazacycloheptadecane, 1,7-bis[(4-methylphenyl)sulfonyl]-
CAS Number:
87338-08-7
Molecular Formula:
C29H44N2O4S2
Molecular Weight:
548.8007
IUPAC Name:
1,7-bis-(4-methylphenyl)sulfonyl-1,7-diazacycloheptadecane
InChI:
InChI=1S/C29H44N2O4S2/c1-26-14-18-28(19-15-26)36(32,33)30-22-10-7-5-3-4-6-8-11-23-31(25-13-9-12-24-30)37(34,35)29-20-16-27(2)17-21-29/h14-21H,3-13,22-25H2,1-2H3
InChI Key:
LXBWRJGLCJRESV-UHFFFAOYSA-N
SMILES:
Cc1ccc(cc1)S(=O)(=O)N1CCCCCN(CCCCCCCCCC1)S(=O)(=O)c1ccc(cc1)C
Properties
Complexity:
764
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
548.274g/mol
Formal Charge:
0
Heavy Atom Count:
37
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
548.801g/mol
Monoisotopic Mass:
548.274g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
91.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
7.1
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