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Chemical ID: 7163448
Chemical ID:
7163448
Name [?]:
1-[(3-ethoxy-4-methoxy-phenyl)methyl]-4-isopropyl-2,3,5,6-tetrahydropyrazine
SMILES [?]:
CCOc1cc(ccc1OC)C[NH+]2CC[NH+](CC2)C(C)C
InChi [?]:
InChI=1/C17H28N2O2/c1-5-21-17-12-15(6-7-16(17)20-4)13-18-8-10-19(11-9-18)14(2)3/h6-7,12,14H,5,8-11,13H2,1-4H3/p+2
InChi Info:
AuxInfo=1/1/N:1,20,21,11,2,7,8,14,18,15,17,5,12,19,6,9,4,13,16,10,3/E:(2,3)(8,9)(10,11)/rA:21nCCOCCCCCCOCCN+CCN+CCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s6;s12;s13;s14;s15;s16;s13s17;s16;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H30N2O2+2 |
All Atoms: | 51 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -96.7154 |
Area: | 510.535 |
Solvation: | -109.479 |
Coulombic: | 101.387 |
Bond Count [?]
All: | 22 |
Single: | 19 |
Double: | 3 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 294.432 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 2.28 |
LogP (Chemaxon): | 2.33 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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