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Chemical ID: 7187063
Chemical ID:
7187063
Name [?]:
(2,4-dimethoxy-3-methyl-phenyl)methyl-[2-(4-fluorophenyl)ethyl]ammonium
SMILES [?]:
Cc1c(ccc(c1OC)C[NH2+]CCc2ccc(cc2)F)OC
InChi [?]:
InChI=1/C18H22FNO2/c1-13-17(21-2)9-6-15(18(13)22-3)12-20-11-10-14-4-7-16(19)8-5-14/h4-9,20H,10-12H2,1-3H3/p+1
InChi Info:
AuxInfo=1/1/N:1,22,9,15,19,5,16,18,4,13,12,10,2,14,6,17,3,7,20,11,21,8/E:(4,5)(7,8)/rA:22nCCCCCCCOCCN+CCCCCCCCFOC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s6;s10;s11;s12;s13;s14;d15;s16;d17;d14s18;s17;s3;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H23FNO2+ |
All Atoms: | 45 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -24.2478 |
Area: | 520.793 |
Solvation: | -37.2676 |
Coulombic: | 15.9637 |
Bond Count [?]
All: | 23 |
Single: | 17 |
Double: | 6 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 304.379 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 3.62 |
LogP (Chemaxon): | 3.7 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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