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85283-93-8 | 3H-Carbazolium, 3-((1,3-dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)ethylidene)-9-ethyl-, sulfate (2:1)
CAS No: 85283-93-8 Catalog No: AG004PN6 MDL No:
Product Description
Catalog Number:
AG004PN6
Chemical Name:
3H-Carbazolium, 3-((1,3-dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)ethylidene)-9-ethyl-, sulfate (2:1)
CAS Number:
85283-93-8
Molecular Formula:
C54H54N4O4S
Molecular Weight:
855.0960
IUPAC Name:
9-ethyl-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]carbazole;sulfate
InChI:
InChI=1S/2C27H27N2.H2O4S/c2*1-5-29-23-12-8-6-10-20(23)21-18-19(14-16-24(21)29)15-17-26-27(2,3)22-11-7-9-13-25(22)28(26)4;1-5(2,3)4/h2*6-18H,5H2,1-4H3;(H2,1,2,3,4)/q2*+1;/p-2
InChI Key:
RSWMCMBZUDHZRB-UHFFFAOYSA-L
SMILES:
[O-]S(=O)(=O)[O-].CC[N+]1=c2ccc(=CC=C3N(C)c4c(C3(C)C)cccc4)cc2c2c1cccc2.CC[N+]1=c2ccc(=CC=C3N(C)c4c(C3(C)C)cccc4)cc2c2c1cccc2
Properties
Complexity:
736
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
2
Exact Mass:
854.387g/mol
Formal Charge:
0
Heavy Atom Count:
63
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
855.11g/mol
Monoisotopic Mass:
854.387g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
105A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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