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101931-38-8 | 2-Naphthalenesulfonic acid, 6-[2-[4-[bis(2-chloroethyl)amino]phenyl]diazenyl]-
CAS No: 101931-38-8 Catalog No: AG0005YX MDL No:
Product Description
Catalog Number:
AG0005YX
Chemical Name:
2-Naphthalenesulfonic acid, 6-[2-[4-[bis(2-chloroethyl)amino]phenyl]diazenyl]-
CAS Number:
101931-38-8
Molecular Formula:
C20H19Cl2N3O3S
Molecular Weight:
452.3542
IUPAC Name:
6-[[4-[bis(2-chloroethyl)amino]phenyl]diazenyl]naphthalene-2-sulfonic acid
InChI:
InChI=1S/C20H19Cl2N3O3S/c21-9-11-25(12-10-22)19-6-4-17(5-7-19)23-24-18-3-1-16-14-20(29(26,27)28)8-2-15(16)13-18/h1-8,13-14H,9-12H2,(H,26,27,28)
InChI Key:
ZTJISAAUEAKLNY-UHFFFAOYSA-N
SMILES:
ClCCN(c1ccc(cc1)N=Nc1ccc2c(c1)ccc(c2)S(=O)(=O)O)CCCl
Properties
Complexity:
629
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
451.052g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
452.35g/mol
Monoisotopic Mass:
451.052g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
90.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5
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