ChemDB: Chemical Search
Download
Chemical ID: 7121009
Chemical ID:
7121009
Name [?]:
1-(4-methylcyclohexyl)-4-(2-pyridylmethyl)-2,3,5,6-tetrahydropyrazine
SMILES [?]:
CC1CCC(CC1)[NH+]2CC[NH+](CC2)Cc3ccccn3
InChi [?]:
InChI=1/C17H27N3/c1-15-5-7-17(8-6-15)20-12-10-19(11-13-20)14-16-4-2-3-9-18-16/h2-4,9,15,17H,5-8,10-14H2,1H3/p+2
InChi Info:
AuxInfo=1/1/N:1,17,18,16,3,7,4,6,19,10,12,9,13,14,2,15,5,20,11,8/E:(5,6)(7,8)(10,11)(12,13)/rA:20nCCCCCCCN+CCN+CCCCCCCCN/rB:s1;s2;s3;s4;s5;s2s6;s5;s8;s9;s10;s11;s8s12;s11;s14;s15;d16;s17;d18;d15s19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H29N3+2 |
All Atoms: | 49 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -89.3943 |
Area: | 477.644 |
Solvation: | -101.335 |
Coulombic: | 104.342 |
Bond Count [?]
All: | 22 |
Single: | 19 |
Double: | 3 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 275.432 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 2 |
XLogP: | 2.59 |
LogP (Chemaxon): | 2.49 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|