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85029-83-0 | 5-[(2-ETHOXY-2-OXOETHOXY)CARBONYL]-1,3,3-TRIMETHYL-2-[2-[5-NITRO-1-[2-OXO-2-(2-OXOPROPOXY)ETHYL]-2-PHENYL-1H-INDOL-3-YL]VINYL]-3H-INDOLIUM IODIDE
CAS No: 85029-83-0 Catalog No: AG004PYE MDL No:
Product Description
Catalog Number:
AG004PYE
Chemical Name:
5-[(2-ETHOXY-2-OXOETHOXY)CARBONYL]-1,3,3-TRIMETHYL-2-[2-[5-NITRO-1-[2-OXO-2-(2-OXOPROPOXY)ETHYL]-2-PHENYL-1H-INDOL-3-YL]VINYL]-3H-INDOLIUM IODIDE
CAS Number:
85029-83-0
Molecular Formula:
C37H36IN3O9
Molecular Weight:
793.6009
IUPAC Name:
(2-ethoxy-2-oxoethyl) 1,3,3-trimethyl-2-[(E)-2-[5-nitro-1-[2-oxo-2-(2-oxopropoxy)ethyl]-2-phenylindol-3-yl]ethenyl]indol-1-ium-5-carboxylate;iodide
InChI:
InChI=1S/C37H36N3O9.HI/c1-6-47-34(43)22-49-36(44)25-12-15-31-29(18-25)37(3,4)32(38(31)5)17-14-27-28-19-26(40(45)46)13-16-30(28)39(20-33(42)48-21-23(2)41)35(27)24-10-8-7-9-11-24;/h7-19H,6,20-22H2,1-5H3;1H/q+1;/p-1
InChI Key:
RBJZXYZTXWYEKD-UHFFFAOYSA-M
SMILES:
CCOC(=O)COC(=O)c1ccc2c(c1)C(C)(C)C(=[N+]2C)C=Cc1c(c2ccccc2)n(c2c1cc(cc2)[N+](=O)[O-])CC(=O)OCC(=O)C.[I-]
EC Number:
285-108-8
Properties
Complexity:
1330
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
793.15g/mol
Formal Charge:
0
Heavy Atom Count:
50
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
793.611g/mol
Monoisotopic Mass:
793.15g/mol
Rotatable Bond Count:
14
Topological Polar Surface Area:
150A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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