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Chemical ID: 6733897
Chemical ID:
6733897
Name [?]:
4-[(4-benzyl-3,4,5,6-tetrahydro-2H-pyridin-1-yl)methyl]-3-chloro-benzonitrile
SMILES [?]:
c1ccc(cc1)CC2CC[NH+](CC2)Cc3ccc(cc3Cl)C#N
InChi [?]:
InChI=1/C20H21ClN2/c21-20-13-18(14-22)6-7-19(20)15-23-10-8-17(9-11-23)12-16-4-2-1-3-5-16/h1-7,13,17H,8-12,15H2/p+1
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,17,16,9,13,10,12,7,19,22,14,4,8,18,15,20,21,23,11/E:(2,3)(4,5)(8,9)(10,11)/rA:23nCCCCCCCCCCN+CCCCCCCCCClCN/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;s11;s8s12;s11;s14;s15;d16;s17;d18;d15s19;s20;s18;t22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H22ClN2+ |
All Atoms: | 45 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -17.2875 |
Area: | 546.442 |
Solvation: | -30.9486 |
Coulombic: | 23.7678 |
Bond Count [?]
All: | 25 |
Single: | 18 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 325.855 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 4.93 |
LogP (Chemaxon): | 4.93 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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