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Chemical ID: 7134729

CCOc1cc(ccc1OC)C[NH+]2CC[NH+](CC2)Cc3ccc(cc3)OC

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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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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

Chemical Mix	Source	External ID	Descriptor	Value