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Chemical ID: 7121433
Chemical ID:
7121433
Name [?]:
1-cyclohexyl-4-(3-pyridylmethyl)-2,3,5,6-tetrahydropyrazine
SMILES [?]:
c1cc(cnc1)C[NH+]2CC[NH+](CC2)C3CCCCC3
InChi [?]:
InChI=1/C16H25N3/c1-2-6-16(7-3-1)19-11-9-18(10-12-19)14-15-5-4-8-17-13-15/h4-5,8,13,16H,1-3,6-7,9-12,14H2/p+2
InChi Info:
AuxInfo=1/1/N:17,16,18,1,2,15,19,6,9,13,10,12,4,7,3,14,5,8,11/E:(2,3)(6,7)(9,10)(11,12)/rA:19nCCCCNCCN+CCN+CCCCCCCC/rB:s1;d2;s3;d4;d1s5;s3;s7;s8;s9;s10;s11;s8s12;s11;s14;s15;s16;s17;s14s18;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H27N3+2 |
All Atoms: | 46 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -92.9175 |
Area: | 457.879 |
Solvation: | -104.365 |
Coulombic: | 108.275 |
Bond Count [?]
All: | 21 |
Single: | 18 |
Double: | 3 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 261.406 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 2 |
XLogP: | 1.99 |
LogP (Chemaxon): | 2.01 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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