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116450-56-7 | 1H,5H,11H,15H-Xantheno[2,3,4-ij:5,6,7-i'j']diquinolizin-18-ium, 9-(2-carboxyphenyl)-2,3,6,7,12,13,16,17-octahydro-, inner salt
CAS No: 116450-56-7 Catalog No: AG000CJJ MDL No:
Product Description
Catalog Number:
AG000CJJ
Chemical Name:
1H,5H,11H,15H-Xantheno[2,3,4-ij:5,6,7-i'j']diquinolizin-18-ium, 9-(2-carboxyphenyl)-2,3,6,7,12,13,16,17-octahydro-, inner salt
CAS Number:
116450-56-7
Molecular Formula:
C32H30N2O3
Molecular Weight:
490.5922
IUPAC Name:
2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoate
InChI:
InChI=1S/C32H30N2O3/c35-32(36)22-10-2-1-9-21(22)27-25-17-19-7-3-13-33-15-5-11-23(28(19)33)30(25)37-31-24-12-6-16-34-14-4-8-20(29(24)34)18-26(27)31/h1-2,9-10,17-18H,3-8,11-16H2
InChI Key:
MUSLHCJRTRQOSP-UHFFFAOYSA-N
SMILES:
[O-]C(=O)c1ccccc1c1c2cc3CCCN4c3c(c2[o+]c2c1cc1CCCN3c1c2CCC3)CCC4
Properties
Complexity:
1070
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
490.226g/mol
Formal Charge:
0
Heavy Atom Count:
37
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
490.603g/mol
Monoisotopic Mass:
490.226g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
55.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.9
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