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Chemical ID: 7120431
Chemical ID:
7120431
Name [?]:
cyclohexyl-[(3,4-dimethoxyphenyl)methyl]ammonium
SMILES [?]:
COc1ccc(cc1OC)C[NH2+]C2CCCCC2
InChi [?]:
InChI=1/C15H23NO2/c1-17-14-9-8-12(10-15(14)18-2)11-16-13-6-4-3-5-7-13/h8-10,13,16H,3-7,11H2,1-2H3/p+1
InChi Info:
AuxInfo=1/1/N:1,10,16,15,17,14,18,5,4,7,11,6,13,3,8,12,2,9/E:(4,5)(6,7)/rA:18nCOCCCCCCOCCN+CCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;s12;s13;s14;s15;s16;s13s17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H24NO2+ |
All Atoms: | 42 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -26.9735 |
Area: | 457.152 |
Solvation: | -38.4023 |
Coulombic: | 22.4573 |
Bond Count [?]
All: | 19 |
Single: | 16 |
Double: | 3 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 250.357 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 2.92 |
LogP (Chemaxon): | 2.65 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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