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89560-84-9 | Benzoic acid, 4-(pentyloxy)-, 6-(hexylamino)-1,2,4,5-tetrazin-3-yl ester
CAS No: 89560-84-9 Catalog No: AG003YC9 MDL No:
Product Description
Catalog Number:
AG003YC9
Chemical Name:
Benzoic acid, 4-(pentyloxy)-, 6-(hexylamino)-1,2,4,5-tetrazin-3-yl ester
CAS Number:
89560-84-9
Molecular Formula:
C20H29N5O3
Molecular Weight:
387.4760
IUPAC Name:
[6-(hexylamino)-1,2,4,5-tetrazin-3-yl] 4-pentoxybenzoate
InChI:
InChI=1S/C20H29N5O3/c1-3-5-7-8-14-21-19-22-24-20(25-23-19)28-18(26)16-10-12-17(13-11-16)27-15-9-6-4-2/h10-13H,3-9,14-15H2,1-2H3,(H,21,22,23)
InChI Key:
DZUWDFZDPJANJL-UHFFFAOYSA-N
SMILES:
CCCCCCNc1nnc(nn1)OC(=O)c1ccc(cc1)OCCCCC
Properties
Complexity:
411
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
387.227g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
387.484g/mol
Monoisotopic Mass:
387.227g/mol
Rotatable Bond Count:
14
Topological Polar Surface Area:
99.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.8
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