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69776-36-9 | Benzo(g)-1,3-benzodioxolo(5,6-a)quinolizinium, 5,6-dihydro-10,11-dimethoxy-13-methyl-, iodide
CAS No: 69776-36-9 Catalog No: AG005U0X MDL No:
Product Description
Catalog Number:
AG005U0X
Chemical Name:
Benzo(g)-1,3-benzodioxolo(5,6-a)quinolizinium, 5,6-dihydro-10,11-dimethoxy-13-methyl-, iodide
CAS Number:
69776-36-9
Molecular Formula:
C21H20INO4
Molecular Weight:
477.2923
IUPAC Name:
17,18-dimethoxy-21-methyl-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,13,15,17,19-octaene;iodide
InChI:
InChI=1S/C21H20NO4.HI/c1-12-15-8-18(24-3)17(23-2)7-14(15)10-22-5-4-13-6-19-20(26-11-25-19)9-16(13)21(12)22;/h6-10H,4-5,11H2,1-3H3;1H/q+1;/p-1
InChI Key:
NAAROFZUAGWEQH-UHFFFAOYSA-M
SMILES:
COc1cc2c(cc1OC)c[n+]1c(c2C)c2cc3OCOc3cc2CC1.[I-]
NSC Number:
276348
Properties
Complexity:
516
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
477.044g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
477.298g/mol
Monoisotopic Mass:
477.044g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
40.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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