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Chemical ID: 7134729
Chemical ID:
7134729
Name [?]:
1-[(3-ethoxy-4-methoxy-phenyl)methyl]-4-[(4-methoxyphenyl)methyl]-2,3,5,6-tetrahydropyrazine
SMILES [?]:
CCOc1cc(ccc1OC)C[NH+]2CC[NH+](CC2)Cc3ccc(cc3)OC
InChi [?]:
InChI=1/C22H30N2O3/c1-4-27-22-15-19(7-10-21(22)26-3)17-24-13-11-23(12-14-24)16-18-5-8-20(25-2)9-6-18/h5-10,15H,4,11-14,16-17H2,1-3H3/p+2
InChi Info:
AuxInfo=1/1/N:1,27,11,2,21,25,7,22,24,8,15,17,14,18,5,19,12,20,6,23,9,4,16,13,26,10,3/E:(5,6)(8,9)(11,12)(13,14)/rA:27nCCOCCCCCCOCCN+CCN+CCCCCCCCCOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s6;s12;s13;s14;s15;s16;s13s17;s16;s19;s20;d21;s22;d23;d20s24;s23;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H32N2O3+2 |
All Atoms: | 59 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -97.7581 |
Area: | 612.138 |
Solvation: | -113.062 |
Coulombic: | 95.9759 |
Bond Count [?]
All: | 29 |
Single: | 23 |
Double: | 6 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 372.501 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 3.03 |
LogP (Chemaxon): | 3.1 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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