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Chemical ID: 7121053
Chemical ID:
7121053
Name [?]:
1-(4-cyclohexyl-2,3,5,6-tetrahydropyrazin-1-yl)-3-cyclopentyl-propan-1-one
SMILES [?]:
C1CCC(CC1)[NH+]2CCN(CC2)C(=O)CCC3CCCC3
InChi [?]:
InChI=1/C18H32N2O/c21-18(11-10-16-6-4-5-7-16)20-14-12-19(13-15-20)17-8-2-1-3-9-17/h16-17H,1-15H2/p+1
InChi Info:
AuxInfo=1/1/N:1,2,6,19,20,18,21,3,5,16,15,8,12,9,11,17,4,13,7,10,14/E:(2,3)(4,5)(6,7)(8,9)(12,13)(14,15)/rA:21nCCCCCCN+CCNCCCOCCCCCCC/rB:s1;s2;s3;s4;s1s5;s4;s7;s8;s9;s10;s7s11;s10;d13;s13;s15;s16;s17;s18;s19;s17s20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H33N2O+ |
All Atoms: | 54 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -18.0322 |
Area: | 512.879 |
Solvation: | -30.8541 |
Coulombic: | 12.7471 |
Bond Count [?]
All: | 23 |
Single: | 22 |
Double: | 1 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 293.467 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.02 |
LogP (Chemaxon): | 2.89 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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