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125833-52-5 | 1-Hexanamine, 2-ethyl-, 4-methylbenzenesulfonate (1:1)
CAS No: 125833-52-5 Catalog No: AG000OU0 MDL No:
Product Description
Catalog Number:
AG000OU0
Chemical Name:
1-Hexanamine, 2-ethyl-, 4-methylbenzenesulfonate (1:1)
CAS Number:
125833-52-5
Molecular Formula:
C15H27NO3S
Molecular Weight:
301.4448
IUPAC Name:
2-ethylhexan-1-amine;4-methylbenzenesulfonic acid
InChI:
InChI=1S/C8H19N.C7H8O3S/c1-3-5-6-8(4-2)7-9;1-6-2-4-7(5-3-6)11(8,9)10/h8H,3-7,9H2,1-2H3;2-5H,1H3,(H,8,9,10)
InChI Key:
BVKWNFQBSTWGRI-UHFFFAOYSA-N
SMILES:
Cc1ccc(cc1)S(=O)(=O)O.CCCCC(CN)CC
Properties
Complexity:
259
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
301.171g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
301.445g/mol
Monoisotopic Mass:
301.171g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
88.8A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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