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Chemical ID: 7121338

Chemical ID:

7121338

Name [?]:

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

SMILES [?]:

CC1CCCC(C1)[NH+]2CC[NH+](CC2)Cc3ccncc3

InChi [?]:

InChI=1/C17H27N3/c1-15-3-2-4-17(13-15)20-11-9-19(10-12-20)14-16-5-7-18-8-6-16/h5-8,15,17H,2-4,9-14H2,1H3/p+2

InChi Info:

AuxInfo=1/1/N:1,4,3,5,16,20,17,19,10,12,9,13,7,14,2,15,6,18,11,8/E:(5,6)(7,8)(9,10)(11,12)/rA:20cCCCCCCCN+CCN+CCCCCCNCC/rB:s1;s2;s3;s4;s5;s2s6;s6;s8;s9;s10;s11;s8s12;s11;s14;s15;d16;s17;d18;d15s19;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	-92.5949
Area:	476.615
Solvation:	-104.51
Coulombic:	108.096

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:	2.5
LogP (Chemaxon):	2.34

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