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179082-57-6 | 3H-Indolium, 2-[5-(1,3-dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)-2-methoxy-1,3-pentadien-1-yl]-1,3,3-trimethyl-, perchlorate (1:1)
CAS No: 179082-57-6 Catalog No: AG0026RY MDL No:
Product Description
Catalog Number:
AG0026RY
Chemical Name:
3H-Indolium, 2-[5-(1,3-dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)-2-methoxy-1,3-pentadien-1-yl]-1,3,3-trimethyl-, perchlorate (1:1)
CAS Number:
179082-57-6
Molecular Formula:
C28H33ClN2O5
Molecular Weight:
513.0250
IUPAC Name:
2-[2-methoxy-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-1,3,3-trimethylindole;perchlorate
InChI:
InChI=1S/C28H33N2O.ClHO4/c1-27(2)21-14-8-10-16-23(21)29(5)25(27)18-12-13-20(31-7)19-26-28(3,4)22-15-9-11-17-24(22)30(26)6;2-1(3,4)5/h8-19H,1-7H3;(H,2,3,4,5)/q+1;/p-1
InChI Key:
WAWPSBAGVXCNII-UHFFFAOYSA-M
SMILES:
[O-][Cl](=O)(=O)=O.COC(=CC1=[N+](C)c2c(C1(C)C)cccc2)C=CC=C1N(C)c2c(C1(C)C)cccc2
Properties
Complexity:
909
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
512.208g/mol
Formal Charge:
0
Heavy Atom Count:
36
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
513.031g/mol
Monoisotopic Mass:
512.208g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
89.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
3
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