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Chemical ID: 7194176
Chemical ID:
7194176
Name [?]:
(5-bromo-2-methoxy-phenyl)methyl-(1,2-diphenylethyl)ammonium
SMILES [?]:
COc1ccc(cc1C[NH2+]C(Cc2ccccc2)c3ccccc3)Br
InChi [?]:
InChI=1/C22H22BrNO/c1-25-22-13-12-20(23)15-19(22)16-24-21(18-10-6-3-7-11-18)14-17-8-4-2-5-9-17/h2-13,15,21,24H,14,16H2,1H3/p+1
InChi Info:
AuxInfo=1/1/N:1,16,22,15,17,21,23,14,18,20,24,5,4,12,7,9,13,19,8,6,11,3,25,10,2/E:(4,5)(6,7)(8,9)(10,11)/rA:25cCOCCCCCCCN+CCCCCCCCCCCCCCBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;s11;s12;s13;d14;s15;d16;d13s17;s11;s19;d20;s21;d22;d19s23;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H23BrNO+ |
All Atoms: | 48 |
Heavy Atoms: | 25 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -15.8059 |
Area: | 561.832 |
Solvation: | -29.8517 |
Coulombic: | 20.6218 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 397.328 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 2 |
XLogP: | 5.93 |
LogP (Chemaxon): | 5.99 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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