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139312-29-1 | Benzoic acid, 2-nitro-5-(octadecylamino)-
CAS No: 139312-29-1 Catalog No: AG001AQ1 MDL No:
Product Description
Catalog Number:
AG001AQ1
Chemical Name:
Benzoic acid, 2-nitro-5-(octadecylamino)-
CAS Number:
139312-29-1
Molecular Formula:
C25H42N2O4
Molecular Weight:
434.6120
IUPAC Name:
2-nitro-5-(octadecylamino)benzoic acid
InChI:
InChI=1S/C25H42N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-22-18-19-24(27(30)31)23(21-22)25(28)29/h18-19,21,26H,2-17,20H2,1H3,(H,28,29)
InChI Key:
XPHPQWVHUYJMBE-UHFFFAOYSA-N
SMILES:
CCCCCCCCCCCCCCCCCCNc1ccc(c(c1)C(=O)O)[N+](=O)[O-]
Properties
Complexity:
467
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
434.314g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
434.621g/mol
Monoisotopic Mass:
434.314g/mol
Rotatable Bond Count:
19
Topological Polar Surface Area:
95.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
10.3
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