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30563-00-9 | 1-Octanamine, N,N-dioctyl-, 4-methylbenzenesulfonate (1:1)
CAS No: 30563-00-9 Catalog No: AG0030KK MDL No:
Product Description
Catalog Number:
AG0030KK
Chemical Name:
1-Octanamine, N,N-dioctyl-, 4-methylbenzenesulfonate (1:1)
CAS Number:
30563-00-9
Molecular Formula:
C31H59NO3S
Molecular Weight:
525.8701
IUPAC Name:
N,N-dioctyloctan-1-amine;4-methylbenzenesulfonic acid
InChI:
InChI=1S/C24H51N.C7H8O3S/c1-4-7-10-13-16-19-22-25(23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3;1-6-2-4-7(5-3-6)11(8,9)10/h4-24H2,1-3H3;2-5H,1H3,(H,8,9,10)
InChI Key:
KJKNHJNLBSCTCL-UHFFFAOYSA-N
SMILES:
Cc1ccc(cc1)S(=O)(=O)O.CCCCCCCCN(CCCCCCCC)CCCCCCCC
Properties
Complexity:
394
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
525.422g/mol
Formal Charge:
0
Heavy Atom Count:
36
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
525.877g/mol
Monoisotopic Mass:
525.422g/mol
Rotatable Bond Count:
22
Topological Polar Surface Area:
66A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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