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Chemical ID: 7121257
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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