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Chemical ID: 7120456
Chemical ID:
7120456
Name [?]:
(3,5-dimethoxyphenyl)methyl-(2-methoxy-1-methyl-ethyl)-ammonium
SMILES [?]:
CC(COC)[NH2+]Cc1cc(cc(c1)OC)OC
InChi [?]:
InChI=1/C13H21NO3/c1-10(9-15-2)14-8-11-5-12(16-3)7-13(6-11)17-4/h5-7,10,14H,8-9H2,1-4H3/p+1
InChi Info:
AuxInfo=1/1/N:1,5,15,17,13,9,11,7,3,2,8,12,10,6,4,14,16/E:(3,4)(5,6)(12,13)(16,17)/rA:17cCCCOCN+CCCCCCCOCOC/rB:s1;s2;s3;s4;s2;s6;s7;s8;d9;s10;d11;d8s12;s12;s14;s10;s16;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H22NO3+ |
All Atoms: | 39 |
Heavy Atoms: | 17 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -24.1541 |
Area: | 451.008 |
Solvation: | -35.4293 |
Coulombic: | 12.1453 |
Bond Count [?]
All: | 17 |
Single: | 14 |
Double: | 3 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 240.319 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 1.63 |
LogP (Chemaxon): | 1.31 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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