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Chemical ID: 7173111
Chemical ID:
7173111
Name [?]:
1-(4-methyl-2,3,5,6-tetrahydropyrazin-1-yl)-3-(4-tert-butylcyclohexoxy)-propan-2-ol
SMILES [?]:
CC(C)(C)C1CCC(CC1)OCC(C[NH+]2CC[NH+](CC2)C)O
InChi [?]:
InChI=1/C18H36N2O2/c1-18(2,3)15-5-7-17(8-6-15)22-14-16(21)13-20-11-9-19(4)10-12-20/h15-17,21H,5-14H2,1-4H3/p+2
InChi Info:
AuxInfo=1/1/N:1,3,4,21,6,10,7,9,17,19,16,20,14,12,5,13,8,2,18,15,22,11/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/rA:22cCCCCCCCCCCOCCCN+CCN+CCCO/rB:s1;s2;s2;s2;s5;s6;s7;s8;s5s9;s8;s11;s12;s13;s14;s15;s16;s17;s18;s15s19;s18;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H38N2O2+2 |
All Atoms: | 60 |
Heavy Atoms: | 22 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -94.424 |
Area: | 548.137 |
Solvation: | -108.127 |
Coulombic: | 88.299 |
Bond Count [?]
All: | 23 |
Single: | 23 |
Double: | 0 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 314.507 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 4 |
XLogP: | 2.86 |
LogP (Chemaxon): | 2.5 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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