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168151-92-6 | Hexanoic acid, 6-[(1-oxononyl)amino]-, 4-sulfophenyl ester, sodium salt (1:1)
CAS No: 168151-92-6 Catalog No: AG001XVD MDL No:
Product Description
Catalog Number:
AG001XVD
Chemical Name:
Hexanoic acid, 6-[(1-oxononyl)amino]-, 4-sulfophenyl ester, sodium salt (1:1)
CAS Number:
168151-92-6
Molecular Formula:
C21H33NNaO6S
Molecular Weight:
450.5446
IUPAC Name:
sodium;6-(nonanoylamino)-2-(4-sulfophenyl)hexanoate
InChI:
InChI=1S/C21H33NO6S.Na/c1-2-3-4-5-6-7-11-20(23)22-16-9-8-10-19(21(24)25)17-12-14-18(15-13-17)29(26,27)28;/h12-15,19H,2-11,16H2,1H3,(H,22,23)(H,24,25)(H,26,27,28);/q;+1/p-1
InChI Key:
SYQJVYDPXFWCTR-UHFFFAOYSA-M
SMILES:
CCCCCCCCC(=O)NCCCCCC(=O)Oc1ccc(cc1)S(=O)(=O)O.[Na]
EC Number:
417-550-6
Properties
Complexity:
585
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
449.185g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
449.538g/mol
Monoisotopic Mass:
449.185g/mol
Rotatable Bond Count:
15
Topological Polar Surface Area:
132A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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