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Chemical ID: 7119302

Chemical ID:

7119302

Name [?]:

1-benzyl-4-[(2-methoxyphenyl)methyl]-2,3,5,6-tetrahydropyrazine

SMILES [?]:

COc1ccccc1C[NH+]2CC[NH+](CC2)Cc3ccccc3

InChi [?]:

InChI=1/C19H24N2O/c1-22-19-10-6-5-9-18(19)16-21-13-11-20(12-14-21)15-17-7-3-2-4-8-17/h2-10H,11-16H2,1H3/p+2

InChi Info:

AuxInfo=1/1/N:1,20,19,21,6,5,18,22,7,4,12,14,11,15,16,9,17,8,3,13,10,2/E:(3,4)(7,8)(11,12)(13,14)/rA:22nCOCCCCCCCN+CCN+CCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;s11;s12;s13;s10s14;s13;s16;s17;d18;s19;d20;d17s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₂₆N₂O+2
All Atoms:	48
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	-87.0809
Area:	500.989
Solvation:	-99.6057
Coulombic:	96.7639

Bond Count [?]

All:	24
Single:	18
Double:	6
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	298.423
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	3.04
LogP (Chemaxon):	3.26

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value