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Chemical ID: 7120429
Chemical ID:
7120429
Name [?]:
cyclohexyl-[(2,4-dimethoxy-3-methyl-phenyl)methyl]ammonium
SMILES [?]:
Cc1c(ccc(c1OC)C[NH2+]C2CCCCC2)OC
InChi [?]:
InChI=1/C16H25NO2/c1-12-15(18-2)10-9-13(16(12)19-3)11-17-14-7-5-4-6-8-14/h9-10,14,17H,4-8,11H2,1-3H3/p+1
InChi Info:
AuxInfo=1/1/N:1,19,9,15,14,16,13,17,5,4,10,2,6,12,3,7,11,18,8/E:(5,6)(7,8)/rA:19nCCCCCCCOCCN+CCCCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s6;s10;s11;s12;s13;s14;s15;s12s16;s3;s18;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H26NO2+ |
All Atoms: | 45 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -21.8044 |
Area: | 460.535 |
Solvation: | -33.3178 |
Coulombic: | 17.6281 |
Bond Count [?]
All: | 20 |
Single: | 17 |
Double: | 3 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 264.383 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 3.42 |
LogP (Chemaxon): | 3.12 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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