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Chemical ID: 5179674
Chemical ID:
5179674
Name [?]:
6-amino-8-benzyl-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
SMILES [?]:
CN1CC=C2C(C1)C(C(C(=C2C#N)N)(C#N)C#N)Cc3ccccc3
InChi [?]:
InChI=1/C20H19N5/c1-25-8-7-15-16(10-21)19(24)20(12-22,13-23)18(17(15)11-25)9-14-5-3-2-4-6-14/h2-7,17-18H,8-9,11,24H2,1H3
InChi Info:
AuxInfo=1/0/N:1,23,22,24,21,25,4,3,19,12,7,15,17,20,5,11,6,8,10,9,13,16,18,14,2/E:(3,4)(5,6)(12,13)(22,23)/rA:25cCNCCCCCCCCCCNNCNCNCCCCCCC/rB:s1;s2;s3;d4;s5;s2s6;s6;s8;s9;s5d10;s11;t12;s10;s9;t15;s9;t17;s8;s19;s20;d21;s22;d23;d20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H19N5 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 9.92397 |
Area: | 508.704 |
Solvation: | -2.79364 |
Coulombic: | -32.1508 |
Bond Count [?]
All: | 27 |
Single: | 19 |
Double: | 5 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 329.399 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 2.3 |
LogP (Chemaxon): | 1.2 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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