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Chemical ID: 6708963

CCOc1ccc(cc1)C[NH+]2CC[NH+](CC2)Cc3c[nH]c4c3cccc4

Chemical ID:

6708963

Name [?]:

3-[[4-[(4-ethoxyphenyl)methyl]-2,3,5,6-tetrahydropyrazin-1-yl]methyl]-1H-indole

SMILES [?]:

CCOc1ccc(cc1)C[NH+]2CC[NH+](CC2)Cc3c[nH]c4c3cccc4

InChi [?]:

InChI=1/C22H27N3O/c1-2-26-20-9-7-18(8-10-20)16-24-11-13-25(14-12-24)17-19-15-23-22-6-4-3-5-21(19)22/h3-10,15,23H,2,11-14,16-17H2,1H3/p+2

InChi Info:

AuxInfo=1/1/N:1,2,24,25,23,26,6,8,5,9,12,16,13,15,19,10,17,7,18,4,22,21,20,11,14,3/E:(7,8)(9,10)(11,12)(13,14)/rA:26nCCOCCCCCCCN+CCN+CCCCCNCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;s11;s12;s13;s14;s11s15;s14;s17;d18;s19;s20;s18s21;d22;s23;d24;d21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₉N₃O+2
All Atoms:	26
Heavy Atoms:	26
Chiral Atoms:	0

ZAP Information [?]

Total:	-92.0986
Area:	584.067
Solvation:	-106.7
Coulombic:	94.9881

Bond Count [?]

All:	29
Single:	22
Double:	7
Rotors:	6
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	351.485
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	3.53
LogP (Chemaxon):	4.0

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