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Chemical ID: 7123506
Chemical ID:
7123506
Name [?]:
3-methoxy-4-[2-(1-oxa-4-azoniacyclohex-4-yl)ethoxy]benzaldehyde
SMILES [?]:
COc1cc(ccc1OCC[NH+]2CCOCC2)C=O
InChi [?]:
InChI=1/C14H19NO4/c1-17-14-10-12(11-16)2-3-13(14)19-9-6-15-4-7-18-8-5-15/h2-3,10-11H,4-9H2,1H3/p+1
InChi Info:
AuxInfo=1/1/N:1,6,7,13,17,11,14,16,10,4,18,5,8,3,12,19,2,15,9/E:(4,5)(7,8)/rA:19nCOCCCCCCOCCN+CCOCCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;s11;s12;s13;s14;s15;s12s16;s5;d18;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H20NO4+ |
All Atoms: | 39 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -23.6537 |
Area: | 467.018 |
Solvation: | -35.3291 |
Coulombic: | 1.45698 |
Bond Count [?]
All: | 20 |
Single: | 16 |
Double: | 4 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 266.313 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 0.73 |
LogP (Chemaxon): | 0.85 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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