Chemical ID: 6852113

CC[NH+]1CC=C2C(C1)C(C(C(=C2C#N)N)(C#N)C#N)c3ccc(cc3)Cl
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

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Descriptor Annotations

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