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Chemical ID: 5654140
Chemical ID:
5654140
Name [?]:
[1-ethyl-3-[2-(4-methoxyphenyl)-2-oxo-ethyl]-benzoimidazol-2-ylidene]ammonium
SMILES [?]:
CCn1c2ccccc2n(c1=[NH2+])CC(=O)c3ccc(cc3)OC
InChi [?]:
InChI=1/C18H19N3O2/c1-3-20-15-6-4-5-7-16(15)21(18(20)19)12-17(22)13-8-10-14(23-2)11-9-13/h4-11,19H,3,12H2,1-2H3/p+1
InChi Info:
AuxInfo=1/1/N:1,23,2,6,7,5,8,17,21,18,20,13,16,19,4,9,14,11,12,3,10,15,22/E:(8,9)(10,11)/rA:23nCCNCCCCCCNCN+CCOCCCCCCOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s3s10;d11;s10;s13;d14;s14;s16;d17;s18;d19;d16s20;s19;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H20N3O2+ |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -27.4248 |
Area: | 515.245 |
Solvation: | -40.3059 |
Coulombic: | -31.1315 |
Bond Count [?]
All: | 25 |
Single: | 17 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 310.37 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 3.56 |
LogP (Chemaxon): | 3.87 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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