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141433-60-5 | Benzo[g]-1,3-benzodioxolo[5,6-a]quinolizinium, 5,6-dihydro-9,10-dimethoxy-, chloride, hydrate (1:1:?)
CAS No: 141433-60-5 Catalog No: AG001GDX MDL No:MFCD00149997
Product Description
Catalog Number:
AG001GDX
Chemical Name:
Benzo[g]-1,3-benzodioxolo[5,6-a]quinolizinium, 5,6-dihydro-9,10-dimethoxy-, chloride, hydrate (1:1:?)
CAS Number:
141433-60-5
Molecular Formula:
C20H20ClNO5
Molecular Weight:
389.8295
MDL Number:
MFCD00149997
IUPAC Name:
16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene;chloride;hydrate
InChI:
InChI=1S/C20H18NO4.ClH.H2O/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2;;/h3-4,7-10H,5-6,11H2,1-2H3;1H;1H2/q+1;;/p-1
InChI Key:
BPNJXFPOPCFZOC-UHFFFAOYSA-M
SMILES:
COc1c(OC)ccc2c1c[n+]1CCc3c(c1c2)cc1c(c3)OCO1.O.[Cl-]
Properties
Complexity:
488
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
389.103g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
389.832g/mol
Monoisotopic Mass:
389.103g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
41.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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