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155998-77-9 | Quinolinium, 4-[2-[2-chloro-3-[2-(1-ethyl-4(1H)-quinolinylidene)ethylidene]-1-cyclohexen-1-yl]ethenyl]-1-ethyl-, 4-methylbenzenesulfonate (1:1)
CAS No: 155998-77-9 Catalog No: AG001OE2 MDL No:
Product Description
Catalog Number:
AG001OE2
Chemical Name:
Quinolinium, 4-[2-[2-chloro-3-[2-(1-ethyl-4(1H)-quinolinylidene)ethylidene]-1-cyclohexen-1-yl]ethenyl]-1-ethyl-, 4-methylbenzenesulfonate (1:1)
CAS Number:
155998-77-9
Molecular Formula:
C39H39ClN2O3S
Molecular Weight:
651.2566
IUPAC Name:
4-[2-[2-chloro-3-[2-(1-ethylquinolin-1-ium-4-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethylquinoline;4-methylbenzenesulfonate
InChI:
InChI=1S/C32H32ClN2.C7H8O3S/c1-3-34-22-20-24(28-12-5-7-14-30(28)34)16-18-26-10-9-11-27(32(26)33)19-17-25-21-23-35(4-2)31-15-8-6-13-29(25)31;1-6-2-4-7(5-3-6)11(8,9)10/h5-8,12-23H,3-4,9-11H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChI Key:
MORXQUFMNNVQTF-UHFFFAOYSA-M
SMILES:
Cc1ccc(cc1)S(=O)(=O)[O-].CC[n+]1ccc(c2c1cccc2)C=CC1=C(Cl)C(=CC=c2ccn(c3c2cccc3)CC)CCC1
Properties
Complexity:
1020
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
650.237g/mol
Formal Charge:
0
Heavy Atom Count:
46
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
651.262g/mol
Monoisotopic Mass:
650.237g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
72.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
3
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