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Chemical ID: 6720652
Chemical ID:
6720652
Name [?]:
1-methyl-3,5-bis(1H-pyridin-4-ylmethylene)-2,6-dihydropyridin-4-one
SMILES [?]:
C[NH+]1CC(=Cc2cc[nH+]cc2)C(=O)C(=Cc3cc[nH+]cc3)C1
InChi [?]:
InChI=1/C18H17N3O/c1-21-12-16(10-14-2-6-19-7-3-14)18(22)17(13-21)11-15-4-8-20-9-5-15/h2-11H,12-13H2,1H3/p+3
InChi Info:
AuxInfo=1/1/N:1,7,11,17,21,8,10,18,20,5,15,3,22,6,16,4,14,12,9,19,2,13/E:(2,3,4,5)(6,7,8,9)(10,11)(12,13)(14,15)(16,17)(19,20)/rA:22nCN+CCCCCCN+CCCOCCCCCN+CCC/rB:s1;s2;s3;w4;s5;s6;d7;s8;d9;d6s10;s4;d12;s12;w14;s15;s16;d17;s18;d19;d16s20;s2s14;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H20N3O+3 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -155.982 |
Area: | 484.878 |
Solvation: | -168.104 |
Coulombic: | 114.894 |
Bond Count [?]
All: | 24 |
Single: | 15 |
Double: | 9 |
Rotors: | 2 |
Chiral: | 2 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 294.371 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 0.89 |
LogP (Chemaxon): | 1.14 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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