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89438-91-5 | 1,11,21-Triazacyclotriacontane, 1,11,21-tris[(4-methylphenyl)sulfonyl]-
CAS No: 89438-91-5 Catalog No: AG0044OD MDL No:
Product Description
Catalog Number:
AG0044OD
Chemical Name:
1,11,21-Triazacyclotriacontane, 1,11,21-tris[(4-methylphenyl)sulfonyl]-
CAS Number:
89438-91-5
Molecular Formula:
C48H75N3O6S3
Molecular Weight:
886.3206
IUPAC Name:
1,11,21-tris-(4-methylphenyl)sulfonyl-1,11,21-triazacyclotriacontane
InChI:
InChI=1S/C48H75N3O6S3/c1-43-25-31-46(32-26-43)58(52,53)49-37-19-13-7-4-9-15-21-39-50(59(54,55)47-33-27-44(2)28-34-47)41-23-17-11-6-12-18-24-42-51(40-22-16-10-5-8-14-20-38-49)60(56,57)48-35-29-45(3)30-36-48/h25-36H,4-24,37-42H2,1-3H3
InChI Key:
IRBDCXKFCCUBBI-UHFFFAOYSA-N
SMILES:
Cc1ccc(cc1)S(=O)(=O)N1CCCCCCCCCN(CCCCCCCCCN(CCCCCCCCC1)S(=O)(=O)c1ccc(cc1)C)S(=O)(=O)c1ccc(cc1)C
Properties
Complexity:
1250
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
885.482g/mol
Formal Charge:
0
Heavy Atom Count:
60
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
886.323g/mol
Monoisotopic Mass:
885.482g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
137A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
12.8
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