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Chemical ID: 6711025
Chemical ID:
6711025
Name [?]:
(2,5-dimethoxyphenyl)methyl-[(2-methoxyphenyl)methyl]ammonium
SMILES [?]:
COc1ccc(c(c1)C[NH2+]Cc2ccccc2OC)OC
InChi [?]:
InChI=1/C17H21NO3/c1-19-15-8-9-17(21-3)14(10-15)12-18-11-13-6-4-5-7-16(13)20-2/h4-10,18H,11-12H2,1-3H3/p+1
InChi Info:
AuxInfo=1/1/N:1,19,21,14,15,13,16,4,5,8,11,9,12,7,3,17,6,10,2,18,20/rA:21nCOCCCCCCCN+CCCCCCCOCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s10;s11;s12;d13;s14;d15;d12s16;s17;s18;s6;s20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H22NO3+ |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -18.7356 |
Area: | 507.427 |
Solvation: | -31.4213 |
Coulombic: | 7.03951 |
Bond Count [?]
All: | 22 |
Single: | 16 |
Double: | 6 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 288.362 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 2.99 |
LogP (Chemaxon): | 2.59 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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