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7002-60-0 | 1-Octadecanamine, N,N-dimethyl-, 4-methylbenzenesulfonate
CAS No: 7002-60-0 Catalog No: AG005GBY MDL No:
Product Description
Catalog Number:
AG005GBY
Chemical Name:
1-Octadecanamine, N,N-dimethyl-, 4-methylbenzenesulfonate
CAS Number:
7002-60-0
Molecular Formula:
C27H51NO3S
Molecular Weight:
469.7637
IUPAC Name:
N,N-dimethyloctadecan-1-amine;4-methylbenzenesulfonic acid
InChI:
InChI=1S/C20H43N.C7H8O3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(2)3;1-6-2-4-7(5-3-6)11(8,9)10/h4-20H2,1-3H3;2-5H,1H3,(H,8,9,10)
InChI Key:
AOZNQMRWNQHOIB-UHFFFAOYSA-N
SMILES:
Cc1ccc(cc1)S(=O)(=O)O.CCCCCCCCCCCCCCCCCCN(C)C
Properties
Complexity:
383
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
469.359g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
469.769g/mol
Monoisotopic Mass:
469.359g/mol
Rotatable Bond Count:
18
Topological Polar Surface Area:
66A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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