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Chemical ID: 7163530
Chemical ID:
7163530
Name [?]:
(4-ethyl-2,3,5,6-tetrahydropyrazin-1-yl)-[3-(p-tolyl)-1-adamantyl]-methanone
SMILES [?]:
CC[NH+]1CCN(CC1)C(=O)C23CC4CC(C2)CC(C4)(C3)c5ccc(cc5)C
InChi [?]:
InChI=1/C24H34N2O/c1-3-25-8-10-26(11-9-25)22(27)24-15-19-12-20(16-24)14-23(13-19,17-24)21-6-4-18(2)5-7-21/h4-7,19-20H,3,8-17H2,1-2H3/p+1
InChi Info:
AuxInfo=1/1/N:1,27,2,23,25,22,26,4,8,5,7,14,17,19,16,12,20,24,15,13,21,9,18,11,3,6,10/E:(4,5)(6,7)(8,9)(10,11)(13,14)(15,16)(19,20)/rA:27cCCN+CCNCCCOCCCCCCCCCCCCCCCCC/rB:s1;s2;s3;s4;s5;s6;s3s7;s6;d9;s9;s11;s12;s13;s14;s11s15;s15;s17;s13s18;s11s18;s18;s21;d22;s23;d24;d21s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H35N2O+ |
All Atoms: | 62 |
Heavy Atoms: | 27 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | -18.2866 |
Area: | 558.21 |
Solvation: | -32.2418 |
Coulombic: | 11.7319 |
Bond Count [?]
All: | 31 |
Single: | 27 |
Double: | 4 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 367.548 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.6 |
LogP (Chemaxon): | 4.25 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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