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Chemical ID: 6703334
Chemical ID:
6703334
Name [?]:
2-(4-ethyl-2,3,5,6-tetrahydropyrazin-1-yl)-4-phenyl-quinoline
SMILES [?]:
CC[NH+]1CCN(CC1)c2cc(c3ccccc3n2)c4ccccc4
InChi [?]:
InChI=1/C21H23N3/c1-2-23-12-14-24(15-13-23)21-16-19(17-8-4-3-5-9-17)18-10-6-7-11-20(18)22-21/h3-11,16H,2,12-15H2,1H3/p+1
InChi Info:
AuxInfo=1/1/N:1,2,22,21,23,14,15,20,24,13,16,4,8,5,7,10,19,12,11,17,9,18,3,6/E:(4,5)(8,9)(12,13)(14,15)/rA:24nCCN+CCNCCCCCCCCCCCNCCCCCC/rB:s1;s2;s3;s4;s5;s6;s3s7;s6;s9;d10;s11;s12;d13;s14;d15;d12s16;d9s17;s11;s19;d20;s21;d22;d19s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H24N3+ |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -17.3794 |
Area: | 525.299 |
Solvation: | -30.5118 |
Coulombic: | 13.1877 |
Bond Count [?]
All: | 27 |
Single: | 19 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 318.435 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 5.07 |
LogP (Chemaxon): | 4.93 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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