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Chemical ID: 7160961
Chemical ID:
7160961
Name [?]:
benzyl-[1-[(3-bromophenyl)methyl]-3,4,5,6-tetrahydro-2H-pyridin-4-yl]-methyl-ammonium
SMILES [?]:
C[NH+](Cc1ccccc1)C2CC[NH+](CC2)Cc3cccc(c3)Br
InChi [?]:
InChI=1/C20H25BrN2/c1-22(15-17-6-3-2-4-7-17)20-10-12-23(13-11-20)16-18-8-5-9-19(21)14-18/h2-9,14,20H,10-13,15-16H2,1H3/p+2
InChi Info:
AuxInfo=1/1/N:1,7,6,8,19,5,9,18,20,11,15,12,14,22,3,16,4,17,21,10,23,2,13/E:(3,4)(6,7)(10,11)(12,13)/rA:23cCN+CCCCCCCCCCN+CCCCCCCCCBr/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s2;s10;s11;s12;s13;s10s14;s13;s16;s17;d18;s19;d20;d17s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H27BrN2+2 |
All Atoms: | 50 |
Heavy Atoms: | 23 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -81.3608 |
Area: | 545.526 |
Solvation: | -94.9989 |
Coulombic: | 94.9597 |
Bond Count [?]
All: | 25 |
Single: | 19 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 375.346 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 2 |
XLogP: | 4.68 |
LogP (Chemaxon): | 4.48 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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