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Chemical ID: 6519230
Chemical ID:
6519230
Name [?]:
(5-bromo-2-methoxy-phenyl)methyl-(4-butylphenyl)-ammonium
SMILES [?]:
CCCCc1ccc(cc1)[NH2+]Cc2cc(ccc2OC)Br
InChi [?]:
InChI=1/C18H22BrNO/c1-3-4-5-14-6-9-17(10-7-14)20-13-15-12-16(19)8-11-18(15)21-2/h6-12,20H,3-5,13H2,1-2H3/p+1
InChi Info:
AuxInfo=1/1/N:1,20,2,3,4,6,10,16,7,9,17,14,12,5,13,15,8,18,21,11,19/E:(6,7)(9,10)/rA:21nCCCCCCCCCCN+CCCCCCCOCBr/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;s11;s12;s13;d14;s15;d16;d13s17;s18;s19;s15;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H23BrNO+ |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -18.2569 |
Area: | 535.688 |
Solvation: | -31.6491 |
Coulombic: | 23.3707 |
Bond Count [?]
All: | 22 |
Single: | 16 |
Double: | 6 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 349.285 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 2 |
XLogP: | 6.13 |
LogP (Chemaxon): | 5.59 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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