Chemical ID: 7121257

COc1cc(c(cc1OC)Br)C[NH2+]C2CCCCCC2
Chemical ID:
7121257
Name [?]:
(2-bromo-4,5-dimethoxy-phenyl)methyl-cycloheptyl-ammonium
SMILES [?]:
COc1cc(c(cc1OC)Br)C[NH2+]C2CCCCCC2
InChi [?]:
InChI=1/C16H24BrNO2/c1-19-15-9-12(14(17)10-16(15)20-2)11-18-13-7-5-3-4-6-8-13/h9-10,13,18H,3-8,11H2,1-2H3/p+1
InChi Info:
AuxInfo=1/1/N:1,10,17,18,16,19,15,20,4,7,12,5,14,6,3,8,11,13,2,9/E:(3,4)(5,6)(7,8)/rA:20nCOCCCCCCOCBrCN+CCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s5;s12;s13;s14;s15;s16;s17;s18;s14s19;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H25BrNO2+
All Atoms:45
Heavy Atoms:20
Chiral Atoms:0
ZAP Information [?]
Total:-25.3131
Area:492.811
Solvation:-37.6334
Coulombic:22.5839
Bond Count [?]
All:21
Single:18
Double:3
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:343.279
H-Bond Donors:2
H-Bond Acceptors:3
XLogP:4.29
LogP (Chemaxon):3.84

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