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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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Experimental Annotations
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Descriptor Annotations
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