Chemical ID: 6519230

CCCCc1ccc(cc1)[NH2+]Cc2cc(ccc2OC)Br
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

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