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Chemical ID: 7453235
Chemical ID:
7453235
Name [?]:
N-[(3,4-dimethoxyphenyl)methyl]-2-(1-oxa-4-azoniacyclohex-4-yl)ethanamine
SMILES [?]:
COc1ccc(cc1OC)CNCC[NH+]2CCOCC2
InChi [?]:
InChI=1/C15H24N2O3/c1-18-14-4-3-13(11-15(14)19-2)12-16-5-6-17-7-9-20-10-8-17/h3-4,11,16H,5-10,12H2,1-2H3/p+1
InChi Info:
AuxInfo=1/1/N:1,10,5,4,13,14,16,20,17,19,7,11,6,3,8,12,15,2,9,18/E:(7,8)(9,10)/rA:20nCOCCCCCCOCCNCCN+CCOCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;s12;s13;s14;s15;s16;s17;s18;s15s19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H25N2O3+ |
All Atoms: | 45 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -25.9981 |
Area: | 504.153 |
Solvation: | -38.6019 |
Coulombic: | 3.0974 |
Bond Count [?]
All: | 21 |
Single: | 18 |
Double: | 3 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 281.371 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 0.55 |
LogP (Chemaxon): | 0.7 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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