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Chemical ID: 7121437

Chemical ID:

7121437

Name [?]:

1-(p-tolylmethyl)-4-sec-butyl-2,3,5,6-tetrahydropyrazine

SMILES [?]:

CCC(C)[NH+]1CC[NH+](CC1)Cc2ccc(cc2)C

InChi [?]:

InChI=1/C16H26N2/c1-4-15(3)18-11-9-17(10-12-18)13-16-7-5-14(2)6-8-16/h5-8,15H,4,9-13H2,1-3H3/p+2

InChi Info:

AuxInfo=1/1/N:1,18,4,2,14,16,13,17,7,9,6,10,11,15,3,12,8,5/E:(5,6)(7,8)(9,10)(11,12)/rA:18cCCCCN+CCN+CCCCCCCCCC/rB:s1;s2;s3;s3;s5;s6;s7;s8;s5s9;s8;s11;s12;d13;s14;d15;d12s16;s15;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₂₈N₂₊₂
All Atoms:	46
Heavy Atoms:	18
Chiral Atoms:	1

ZAP Information [?]

Total:	-90.1063
Area:	455.42
Solvation:	-101.492
Coulombic:	109.234

Bond Count [?]

All:	19
Single:	16
Double:	3
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	248.407
H-Bond Donors:	2
H-Bond Acceptors:	2
XLogP:	3.09
LogP (Chemaxon):	3.43

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value