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84455-39-0 | Benzoxazolium, 5-phenyl-2-[2-[(5-phenyl-3-propyl-2(3H)-benzoxazolylidene)methyl]-1-buten-1-yl]-3-propyl-, iodide(1:1)
CAS No: 84455-39-0 Catalog No: AG0055N9 MDL No:
Product Description
Catalog Number:
AG0055N9
Chemical Name:
Benzoxazolium, 5-phenyl-2-[2-[(5-phenyl-3-propyl-2(3H)-benzoxazolylidene)methyl]-1-buten-1-yl]-3-propyl-, iodide(1:1)
CAS Number:
84455-39-0
Molecular Formula:
C37H37IN2O2
Molecular Weight:
668.6064
IUPAC Name:
(2Z)-5-phenyl-2-[(2Z)-2-[(5-phenyl-3-propyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-3-propyl-1,3-benzoxazole;iodide
InChI:
InChI=1S/C37H37N2O2.HI/c1-4-21-38-32-25-30(28-13-9-7-10-14-28)17-19-34(32)40-36(38)23-27(6-3)24-37-39(22-5-2)33-26-31(18-20-35(33)41-37)29-15-11-8-12-16-29;/h7-20,23-26H,4-6,21-22H2,1-3H3;1H/q+1;/p-1
InChI Key:
YYIXFNLMGAOCNC-UHFFFAOYSA-M
SMILES:
CCC[n+]1c(C=C(C=c2oc3c(n2CCC)cc(cc3)c2ccccc2)CC)oc2c1cc(cc2)c1ccccc1.[I-]
EC Number:
282-901-0
Properties
Complexity:
818
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
2
Exact Mass:
668.19g/mol
Formal Charge:
0
Heavy Atom Count:
42
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
668.619g/mol
Monoisotopic Mass:
668.19g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
29.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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