Chemical ID: 7121264

COc1ccc(cc1Br)C[NH2+]C2CCCCC2
Chemical ID:
7121264
Name [?]:
(3-bromo-4-methoxy-phenyl)methyl-cyclohexyl-ammonium
SMILES [?]:
COc1ccc(cc1Br)C[NH2+]C2CCCCC2
InChi [?]:
InChI=1/C14H20BrNO/c1-17-14-8-7-11(9-13(14)15)10-16-12-5-3-2-4-6-12/h7-9,12,16H,2-6,10H2,1H3/p+1
InChi Info:
AuxInfo=1/1/N:1,15,14,16,13,17,5,4,7,10,6,12,8,3,9,11,2/E:(3,4)(5,6)/rA:17nCOCCCCCCBrCN+CCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s6;s10;s11;s12;s13;s14;s15;s12s16;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C14H21BrNO+
All Atoms:38
Heavy Atoms:17
Chiral Atoms:0
ZAP Information [?]
Total:-24.325
Area:448.686
Solvation:-35.5422
Coulombic:27.6645
Bond Count [?]
All:18
Single:15
Double:3
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:299.227
H-Bond Donors:2
H-Bond Acceptors:2
XLogP:4.08
LogP (Chemaxon):3.7

Name Annotations

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Descriptor Annotations

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