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85187-46-8 | Benzoic acid,4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]-3-nitro-, ethyl ester
CAS No: 85187-46-8 Catalog No: AG004MJ0 MDL No:
Product Description
Catalog Number:
AG004MJ0
Chemical Name:
Benzoic acid,4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]-3-nitro-, ethyl ester
CAS Number:
85187-46-8
Molecular Formula:
C19H22N4O6
Molecular Weight:
402.4012
IUPAC Name:
ethyl 4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]-3-nitrobenzoate
InChI:
InChI=1S/C19H22N4O6/c1-2-29-19(26)14-3-8-17(18(13-14)23(27)28)21-20-15-4-6-16(7-5-15)22(9-11-24)10-12-25/h3-8,13,24-25H,2,9-12H2,1H3
InChI Key:
MFJQDORQIYGGNT-UHFFFAOYSA-N
SMILES:
OCCN(c1ccc(cc1)N=Nc1ccc(cc1[N+](=O)[O-])C(=O)OCC)CCO
EC Number:
286-136-3
Properties
Complexity:
541
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
402.154g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
402.407g/mol
Monoisotopic Mass:
402.154g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
141A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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