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132950-70-0 | 3H-Indolium, 2-[2-(3,4-dimethoxyphenyl)ethenyl]-1,3,3,4,6-pentamethyl-, perchlorate (1:1)
CAS No: 132950-70-0 Catalog No: AG0011G1 MDL No:
Product Description
Catalog Number:
AG0011G1
Chemical Name:
3H-Indolium, 2-[2-(3,4-dimethoxyphenyl)ethenyl]-1,3,3,4,6-pentamethyl-, perchlorate (1:1)
CAS Number:
132950-70-0
Molecular Formula:
C23H28ClNO6
Molecular Weight:
449.9245
IUPAC Name:
2-[2-(3,4-dimethoxyphenyl)ethenyl]-1,3,3,4,6-pentamethylindol-1-ium;perchlorate
InChI:
InChI=1S/C23H28NO2.ClHO4/c1-15-12-16(2)22-18(13-15)24(5)21(23(22,3)4)11-9-17-8-10-19(25-6)20(14-17)26-7;2-1(3,4)5/h8-14H,1-7H3;(H,2,3,4,5)/q+1;/p-1
InChI Key:
UKBSZXQBPGXIKP-UHFFFAOYSA-M
SMILES:
[O-][Cl](=O)(=O)=O.COc1cc(C=CC2=[N+](C)c3c(C2(C)C)c(C)cc(c3)C)ccc1OC
Properties
Complexity:
660
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
449.161g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
449.928g/mol
Monoisotopic Mass:
449.161g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
95.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
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