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113419-21-9 | 1,2,3,4,5,6-Benzenehexamine, N1,N2,N3,N4,N5,N6-hexahexadecyl-
CAS No: 113419-21-9 Catalog No: AG0008IO MDL No:
Product Description
Catalog Number:
AG0008IO
Chemical Name:
1,2,3,4,5,6-Benzenehexamine, N1,N2,N3,N4,N5,N6-hexahexadecyl-
CAS Number:
113419-21-9
Molecular Formula:
C102H204N6
Molecular Weight:
1514.7514
IUPAC Name:
1-N,2-N,3-N,4-N,5-N,6-N-hexahexadecylbenzene-1,2,3,4,5,6-hexamine
InChI:
InChI=1S/C102H204N6/c1-7-13-19-25-31-37-43-49-55-61-67-73-79-85-91-103-97-98(104-92-86-80-74-68-62-56-50-44-38-32-26-20-14-8-2)100(106-94-88-82-76-70-64-58-52-46-40-34-28-22-16-10-4)102(108-96-90-84-78-72-66-60-54-48-42-36-30-24-18-12-6)101(107-95-89-83-77-71-65-59-53-47-41-35-29-23-17-11-5)99(97)105-93-87-81-75-69-63-57-51-45-39-33-27-21-15-9-3/h103-108H,7-96H2,1-6H3
InChI Key:
UKXPMZAQFAXQPM-UHFFFAOYSA-N
SMILES:
CCCCCCCCCCCCCCCCNc1c(NCCCCCCCCCCCCCCCC)c(NCCCCCCCCCCCCCCCC)c(c(c1NCCCCCCCCCCCCCCCC)NCCCCCCCCCCCCCCCC)NCCCCCCCCCCCCCCCC
Properties
Complexity:
1280
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
1514.618g/mol
Formal Charge:
0
Heavy Atom Count:
108
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
6
Isotope Atom Count:
0
Molecular Weight:
1514.796g/mol
Monoisotopic Mass:
1513.615g/mol
Rotatable Bond Count:
96
Topological Polar Surface Area:
72.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
48.3
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