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Chemical ID: 7122138

Chemical ID:

7122138

Name [?]:

1-cycloheptyl-4-(4-pyridylmethyl)-2,3,5,6-tetrahydropyrazine

SMILES [?]:

c1cnccc1C[NH+]2CC[NH+](CC2)C3CCCCCC3

InChi [?]:

InChI=1/C17H27N3/c1-2-4-6-17(5-3-1)20-13-11-19(12-14-20)15-16-7-9-18-10-8-16/h7-10,17H,1-6,11-15H2/p+2

InChi Info:

AuxInfo=1/1/N:17,18,16,19,15,20,1,5,2,4,9,13,10,12,7,6,14,3,8,11/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:20nCCNCCCCN+CCN+CCCCCCCCC/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;s9;s10;s11;s8s12;s11;s14;s15;s16;s17;s18;s14s19;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₂₉N₃₊₂
All Atoms:	49
Heavy Atoms:	20
Chiral Atoms:	0

ZAP Information [?]

Total:	-92.6627
Area:	470.735
Solvation:	-104.431
Coulombic:	108.075

Bond Count [?]

All:	22
Single:	19
Double:	3
Rotors:	3
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	275.432
H-Bond Donors:	2
H-Bond Acceptors:	2
XLogP:	2.56
LogP (Chemaxon):	2.4

Name Annotations

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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