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115920-77-9 | Benzothiazolium, 3-ethyl-2-[4-[3-[4-(3-ethyl-2(3H)-benzothiazolylidene)-2-buten-1-ylidene]-2-methyl-1-cyclohexen-1-yl]-1,3-butadien-1-yl]-, iodide (1:1)
CAS No: 115920-77-9 Catalog No: AG000H4H MDL No:
Product Description
Catalog Number:
AG000H4H
Chemical Name:
Benzothiazolium, 3-ethyl-2-[4-[3-[4-(3-ethyl-2(3H)-benzothiazolylidene)-2-buten-1-ylidene]-2-methyl-1-cyclohexen-1-yl]-1,3-butadien-1-yl]-, iodide (1:1)
CAS Number:
115920-77-9
Molecular Formula:
C33H35IN2S2
Molecular Weight:
650.6789
IUPAC Name:
3-ethyl-2-[4-[3-[4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]-2-methylcyclohex-2-en-1-ylidene]but-2-enylidene]-1,3-benzothiazole;iodide
InChI:
InChI=1S/C33H35N2S2.HI/c1-4-34-28-19-8-10-21-30(28)36-32(34)23-12-6-15-26-17-14-18-27(25(26)3)16-7-13-24-33-35(5-2)29-20-9-11-22-31(29)37-33;/h6-13,15-16,19-24H,4-5,14,17-18H2,1-3H3;1H/q+1;/p-1
InChI Key:
DALNQOMSTNQHJB-UHFFFAOYSA-M
SMILES:
CC[n+]1c(C=CC=CC2=C(C)C(=CC=CC=c3sc4c(n3CC)cccc4)CCC2)sc2c1cccc2.[I-]
Properties
Complexity:
900
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
650.129g/mol
Formal Charge:
0
Heavy Atom Count:
38
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
650.681g/mol
Monoisotopic Mass:
650.129g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
60.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
5
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