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Home > Other Heterocycles > 116819-66-0
116819-66-0 | 3,6,9,12-Tetraoxa-18-azabicyclo[12.3.1]octadeca-1(18),14,16-triene-2,13-dione, 16-(octyloxy)-
CAS No: 116819-66-0 Catalog No: AG000D9H MDL No:
Product Description
Catalog Number:
AG000D9H
Chemical Name:
3,6,9,12-Tetraoxa-18-azabicyclo[12.3.1]octadeca-1(18),14,16-triene-2,13-dione, 16-(octyloxy)-
CAS Number:
116819-66-0
Molecular Formula:
C21H31NO7
Molecular Weight:
409.4733
IUPAC Name:
16-octoxy-3,6,9,12-tetraoxa-18-azabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-2,13-dione
InChI:
InChI=1S/C21H31NO7/c1-2-3-4-5-6-7-8-27-17-15-18-20(23)28-13-11-25-9-10-26-12-14-29-21(24)19(16-17)22-18/h15-16H,2-14H2,1H3
InChI Key:
GOEUASJULYBTLS-UHFFFAOYSA-N
SMILES:
CCCCCCCCOc1cc2nc(c1)C(=O)OCCOCCOCCOC2=O
Properties
Complexity:
442
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
409.21g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
409.479g/mol
Monoisotopic Mass:
409.21g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
93.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.1
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