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138501-34-5 | 1H-Naphth[2,3-d]imidazolium, 1,3-dibutyl-2-[5-(1,3-dibutyl-1,3,4,9-tetrahydro-4,9-dioxo-2H-naphth[2,3-d]imidazol-2-ylidene)-1,3-pentadien-1-yl]-4,9-dioxo-, perchlorate (1:1)
CAS No: 138501-34-5 Catalog No: AG0019BM MDL No:
Product Description
Catalog Number:
AG0019BM
Chemical Name:
1H-Naphth[2,3-d]imidazolium, 1,3-dibutyl-2-[5-(1,3-dibutyl-1,3,4,9-tetrahydro-4,9-dioxo-2H-naphth[2,3-d]imidazol-2-ylidene)-1,3-pentadien-1-yl]-4,9-dioxo-, perchlorate (1:1)
CAS Number:
138501-34-5
Molecular Formula:
C43H51ClN4O8
Molecular Weight:
787.3400
IUPAC Name:
1,3-dibutyl-2-[5-(1,3-dibutyl-4,9-dioxo-1,2-dihydrobenzo[f]benzimidazol-1-ium-2-yl)penta-2,4-dienylidene]benzo[f]benzimidazole-4,9-dione;perchlorate
InChI:
InChI=1S/C43H50N4O4.ClHO4/c1-5-9-26-44-34(45(27-10-6-2)37-36(44)40(48)30-20-16-17-21-31(30)41(37)49)24-14-13-15-25-35-46(28-11-7-3)38-39(47(35)29-12-8-4)43(51)33-23-19-18-22-32(33)42(38)50;2-1(3,4)5/h13-25,34H,5-12,26-29H2,1-4H3;(H,2,3,4,5)
InChI Key:
YYMJLRLQPCQORN-UHFFFAOYSA-N
SMILES:
[O-][Cl](=O)(=O)=O.CCCCn1c(=CC=CC=CC2N(CCCC)C3=C([NH+]2CCCC)C(=O)c2c(C3=O)cccc2)n(c2c1C(=O)c1ccccc1C2=O)CCCC
Properties
Complexity:
1550
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
786.34g/mol
Formal Charge:
0
Heavy Atom Count:
56
Hydrogen Bond Acceptor Count:
11
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
787.351g/mol
Monoisotopic Mass:
786.34g/mol
Rotatable Bond Count:
15
Topological Polar Surface Area:
157A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
2
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