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Chemical ID: 6852113
Chemical ID:
6852113
Name [?]:
6-amino-8-(4-chlorophenyl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
SMILES [?]:
CC[NH+]1CC=C2C(C1)C(C(C(=C2C#N)N)(C#N)C#N)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C20H18ClN5/c1-2-26-8-7-15-16(9-22)19(25)20(11-23,12-24)18(17(15)10-26)13-3-5-14(21)6-4-13/h3-7,17-18H,2,8,10,25H2,1H3/p+1
InChi Info:
AuxInfo=1/1/N:1,2,21,25,22,24,5,4,13,8,16,18,20,23,6,12,7,9,11,10,26,14,17,19,15,3/E:(3,4)(5,6)(11,12)(23,24)/rA:26cCCN+CCCCCCCCCCNNCNCNCCCCCCCl/rB:s1;s2;s3;s4;d5;s6;s3s7;s7;s9;s10;s6d11;s12;t13;s11;s10;t16;s10;t18;s9;s20;d21;s22;d23;d20s24;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H19ClN5+ |
All Atoms: | 45 |
Heavy Atoms: | 26 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | -21.5449 |
Area: | 559.772 |
Solvation: | -35.5392 |
Coulombic: | 7.10429 |
Bond Count [?]
All: | 28 |
Single: | 20 |
Double: | 5 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 364.851 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 5 |
XLogP: | 2.77 |
LogP (Chemaxon): | 1.66 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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