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Chemical ID: 7124779
Chemical ID:
7124779
Name [?]:
(1-benzyl-3,4,5,6-tetrahydro-2H-pyridin-3-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILES [?]:
c1ccc(cc1)C[NH+]2CCCC(C2)C(=O)N3CCc4ccccc4C3
InChi [?]:
InChI=1/C22H26N2O/c25-22(24-14-12-19-9-4-5-10-20(19)17-24)21-11-6-13-23(16-21)15-18-7-2-1-3-8-18/h1-5,7-10,21H,6,11-17H2/p+1
InChi Info:
AuxInfo=1/1/N:1,2,6,21,22,10,3,5,20,23,11,18,9,17,7,13,25,4,19,24,12,14,8,16,15/E:(2,3)(7,8)/rA:25cCCCCCCCN+CCCCCCONCCCCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;s11;s8s12;s12;d14;s14;s16;s17;s18;s19;d20;s21;d22;d19s23;s16s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H27N2O+ |
All Atoms: | 52 |
Heavy Atoms: | 25 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | -17.741 |
Area: | 546.137 |
Solvation: | -31.3945 |
Coulombic: | 11.6678 |
Bond Count [?]
All: | 28 |
Single: | 21 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 335.463 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.18 |
LogP (Chemaxon): | 3.52 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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