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Chemical ID: 6713245
Chemical ID:
6713245
Name [?]:
1-[4-[(4-ethylphenyl)methyl]-2,3,5,6-tetrahydropyrazin-1-yl]-3-methyl-butan-1-one
SMILES [?]:
CCc1ccc(cc1)C[NH+]2CCN(CC2)C(=O)CC(C)C
InChi [?]:
InChI=1/C18H28N2O/c1-4-16-5-7-17(8-6-16)14-19-9-11-20(12-10-19)18(21)13-15(2)3/h5-8,15H,4,9-14H2,1-3H3/p+1
InChi Info:
AuxInfo=1/1/N:1,20,21,2,4,8,5,7,11,15,12,14,18,9,19,3,6,16,10,13,17/E:(2,3)(5,6)(7,8)(9,10)(11,12)/rA:21nCCCCCCCCCN+CCNCCCOCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;s11;s12;s13;s10s14;s13;d16;s16;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H29N2O+ |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -18.6734 |
Area: | 517.048 |
Solvation: | -31.5996 |
Coulombic: | 12.7254 |
Bond Count [?]
All: | 22 |
Single: | 18 |
Double: | 4 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 289.436 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.44 |
LogP (Chemaxon): | 3.26 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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