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Chemical ID: 6720226
Chemical ID:
6720226
Name [?]:
1-[1-[(2-ethoxyphenyl)methyl]-3,4,5,6-tetrahydro-2H-pyridin-4-yl]-1-azoniacycloheptane
SMILES [?]:
CCOc1ccccc1C[NH+]2CCC(CC2)[NH+]3CCCCCC3
InChi [?]:
InChI=1/C20H32N2O/c1-2-23-20-10-6-5-9-18(20)17-21-15-11-19(12-16-21)22-13-7-3-4-8-14-22/h5-6,9-10,19H,2-4,7-8,11-17H2,1H3/p+2
InChi Info:
AuxInfo=1/1/N:1,2,20,21,7,6,19,22,8,5,13,15,18,23,12,16,10,9,14,4,11,17,3/E:(3,4)(7,8)(11,12)(13,14)(15,16)/rA:23nCCOCCCCCCCN+CCCCCN+CCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;s12;s13;s14;s11s15;s14;s17;s18;s19;s20;s21;s17s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H34N2O+2 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -76.8675 |
Area: | 521.769 |
Solvation: | -89.9117 |
Coulombic: | 82.581 |
Bond Count [?]
All: | 25 |
Single: | 22 |
Double: | 3 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 318.497 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 3.73 |
LogP (Chemaxon): | 3.12 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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