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Chemical ID: 7460091
Chemical ID:
7460091
Name [?]:
1-azoniabicyclo[2.2.2]oct-8-yl 9H-xanthene-9-carboxylate
SMILES [?]:
c1ccc2c(c1)C(c3ccccc3O2)C(=O)OC4C[NH+]5CCC4CC5
InChi [?]:
InChI=1/C21H21NO3/c23-21(25-19-13-22-11-9-14(19)10-12-22)20-15-5-1-3-7-17(15)24-18-8-4-2-6-16(18)20/h1-8,14,19-20H,9-13H2/p+1
InChi Info:
AuxInfo=1/1/N:1,10,2,11,6,9,3,12,22,24,21,25,19,23,5,8,4,13,18,7,15,20,16,14,17/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18)/rA:25cCCCCCCCCCCCCCOCOOCCN+CCCCC/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;d9;s10;d11;d8s12;s4s13;s7;d15;s15;s17;s18;s19;s20;s21;s18s22;s23;s20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H22NO3+ |
All Atoms: | 47 |
Heavy Atoms: | 25 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -20.5139 |
Area: | 492.172 |
Solvation: | -32.8182 |
Coulombic: | 1.90098 |
Bond Count [?]
All: | 29 |
Single: | 22 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 336.404 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.31 |
LogP (Chemaxon): | 3.16 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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