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Chemical ID: 7132893
Chemical ID:
7132893
Name [?]:
[4-[(2-methoxyphenyl)methyl]-2,3,5,6-tetrahydropyrazin-1-yl]-(3,4,5-trimethoxyphenyl)-methanone
SMILES [?]:
COc1ccccc1C[NH+]2CCN(CC2)C(=O)c3cc(c(c(c3)OC)OC)OC
InChi [?]:
InChI=1/C22H28N2O5/c1-26-18-8-6-5-7-16(18)15-23-9-11-24(12-10-23)22(25)17-13-19(27-2)21(29-4)20(14-17)28-3/h5-8,13-14H,9-12,15H2,1-4H3/p+1
InChi Info:
AuxInfo=1/1/N:1,25,29,27,6,5,7,4,11,15,12,14,23,19,9,8,18,3,22,20,21,16,10,13,17,2,24,28,26/E:(2,3)(9,10)(11,12)(13,14)(19,20)(27,28)/rA:29nCOCCCCCCCN+CCNCCCOCCCCCCOCOCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;s11;s12;s13;s10s14;s13;d16;s16;s18;d19;s20;d21;d18s22;s22;s24;s21;s26;s20;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H29N2O5+ |
All Atoms: | 58 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -20.6739 |
Area: | 621.389 |
Solvation: | -36.2086 |
Coulombic: | -16.1784 |
Bond Count [?]
All: | 31 |
Single: | 24 |
Double: | 7 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 401.476 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 2.18 |
LogP (Chemaxon): | 1.76 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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