Chemical ID: 7123506

COc1cc(ccc1OCC[NH+]2CCOCC2)C=O
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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