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Chemical ID: 6852644
Chemical ID:
6852644
Name [?]:
2-[7-[(4-methoxyphenyl)methylamino]-9-aza-6-azoniabicyclo[4.3.0]nona-1,3,5,7-tetraen-8-yl]phenol
SMILES [?]:
COc1ccc(cc1)CNc2c([nH]c3[n+]2cccc3)c4ccccc4O
InChi [?]:
InChI=1/C21H19N3O2/c1-26-16-11-9-15(10-12-16)14-22-21-20(17-6-2-3-7-18(17)25)23-19-8-4-5-13-24(19)21/h2-13,22,25H,14H2,1H3/p+1
InChi Info:
AuxInfo=1/5/N:1,22,23,18,17,21,24,19,5,7,4,8,16,9,6,3,20,25,14,12,11,10,13,15,26,2/E:(9,10)(11,12)/rA:26nCOCCCCCCCNCCNCN+CCCCCCCCCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;d11;s12;s13;s11s14;d15;s16;d17;d14s18;s12;s20;d21;s22;d23;d20s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H20N3O2+ |
All Atoms: | 46 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -14.6707 |
Area: | 551.821 |
Solvation: | -28.4663 |
Coulombic: | -31.2969 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 346.403 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 4.55 |
LogP (Chemaxon): | 0.99 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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