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Chemical ID: 6493787
Chemical ID:
6493787
Name [?]:
2-(7,8-dimethyl-9-aza-3,7-diazoniabicyclo[4.3.0]nona-8,10-dien-3-yl)-1-(4-methoxyphenyl)-ethanol
SMILES [?]:
CC1=NC2=C([NH+]1C)CC[NH+](C2)CC(c3ccc(cc3)OC)O
InChi [?]:
InChI=1/C17H23N3O2/c1-12-18-15-10-20(9-8-16(15)19(12)2)11-17(21)13-4-6-14(22-3)7-5-13/h4-7,17,21H,8-11H2,1-3H3/p+2
InChi Info:
AuxInfo=1/1/N:1,7,21,15,19,16,18,8,9,11,12,2,14,17,4,5,13,3,6,10,22,20/E:(4,5)(6,7)/rA:22cCCNCCN+CCCN+CCCCCCCCCOCO/rB:s1;d2;s3;d4;s2s5;s6;s5;s8;s9;s4s10;s10;s12;s13;s14;d15;s16;d17;d14s18;s17;s20;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H25N3O2+2 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | -87.0821 |
Area: | 512.763 |
Solvation: | -99.9012 |
Coulombic: | 76.7959 |
Bond Count [?]
All: | 24 |
Single: | 19 |
Double: | 5 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 303.399 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 5 |
XLogP: | 1.45 |
LogP (Chemaxon): | -0.17 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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