Chemical ID: 6733897

c1ccc(cc1)CC2CC[NH+](CC2)Cc3ccc(cc3Cl)C#N
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

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue