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Chemical ID: 7132893

COc1ccccc1C[NH+]2CCN(CC2)C(=O)c3cc(c(c(c3)OC)OC)OC

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

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value