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Chemical ID: 7173900
Chemical ID:
7173900
Name [?]:
1-cyclopentyl-4-(4-phenylcyclohexyl)-2,3,5,6-tetrahydropyrazine
SMILES [?]:
c1ccc(cc1)C2CCC(CC2)[NH+]3CC[NH+](CC3)C4CCCC4
InChi [?]:
InChI=1/C21H32N2/c1-2-6-18(7-3-1)19-10-12-21(13-11-19)23-16-14-22(15-17-23)20-8-4-5-9-20/h1-3,6-7,19-21H,4-5,8-17H2/p+2
InChi Info:
AuxInfo=1/1/N:1,2,6,21,22,3,5,20,23,8,12,9,11,15,17,14,18,4,7,19,10,16,13/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/rA:23nCCCCCCCCCCCCN+CCN+CCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;s7s11;s10;s13;s14;s15;s16;s13s17;s16;s19;s20;s21;s19s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H34N2+2 |
All Atoms: | 57 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -88.5204 |
Area: | 530.145 |
Solvation: | -101.774 |
Coulombic: | 107.899 |
Bond Count [?]
All: | 26 |
Single: | 23 |
Double: | 3 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 314.508 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 2 |
XLogP: | 4.17 |
LogP (Chemaxon): | 4.28 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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