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70446-28-5 | 1-ETHYL-2-[(E)-2-(3-((E)-2-[1-ETHYL-2(1H)-QUINOLINYLIDENE]ETHYLIDENE)-2-METHOXY-1-CYCLOHEXEN-1-YL)VINYL]QUINOLINIUM IODIDE
CAS No: 70446-28-5 Catalog No: AG005IWI MDL No:
Product Description
Catalog Number:
AG005IWI
Chemical Name:
1-ETHYL-2-[(E)-2-(3-((E)-2-[1-ETHYL-2(1H)-QUINOLINYLIDENE]ETHYLIDENE)-2-METHOXY-1-CYCLOHEXEN-1-YL)VINYL]QUINOLINIUM IODIDE
CAS Number:
70446-28-5
Molecular Formula:
C33H35IN2O
Molecular Weight:
602.5483
IUPAC Name:
1-ethyl-2-[2-[3-[2-(1-ethylquinolin-1-ium-2-yl)ethenyl]-2-methoxycyclohex-2-en-1-ylidene]ethylidene]quinoline;iodide
InChI:
InChI=1S/C33H35N2O.HI/c1-4-34-29(21-17-25-11-6-8-15-31(25)34)23-19-27-13-10-14-28(33(27)36-3)20-24-30-22-18-26-12-7-9-16-32(26)35(30)5-2;/h6-9,11-12,15-24H,4-5,10,13-14H2,1-3H3;1H/q+1;/p-1
InChI Key:
POTBXVZBIBHMBV-UHFFFAOYSA-M
SMILES:
COC1=C(CCCC1=C/C=c/1\ccc2c(n1CC)cccc2)/C=C/c1ccc2c([n+]1CC)cccc2.[I-]
Properties
Complexity:
843
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
602.179g/mol
Formal Charge:
0
Heavy Atom Count:
37
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
602.56g/mol
Monoisotopic Mass:
602.179g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
16.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
3
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