Chemical ID: 7124779

c1ccc(cc1)C[NH+]2CCCC(C2)C(=O)N3CCc4ccccc4C3
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

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