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Chemical ID: 6701316
Chemical ID:
6701316
Name [?]:
None
SMILES [?]:
c1ccc2c(c1)c3c(n2CC[NH+]4CCCCC4)nc5ccccc5n3
InChi [?]:
InChI=1/C21H22N4/c1-6-12-24(13-7-1)14-15-25-19-11-5-2-8-16(19)20-21(25)23-18-10-4-3-9-17(18)22-20/h2-5,8-11H,1,6-7,12-15H2/p+1
InChi Info:
AuxInfo=1/1/N:15,1,22,21,2,14,16,6,23,20,3,13,17,11,10,5,24,19,4,7,8,25,18,12,9/E:(6,7)(12,13)/rA:25nCCCCCCCCNCCN+CCCCCNCCCCCCN/rB:s1;d2;s3;d4;d1s5;s5;s7;s4s8;s9;s10;s11;s12;s13;s14;s15;s12s16;d8;s18;s19;d20;s21;d22;d19s23;d7s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H23N4+ |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -16.8535 |
Area: | 536.105 |
Solvation: | -30.2562 |
Coulombic: | 7.69154 |
Bond Count [?]
All: | 29 |
Single: | 21 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 331.434 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 1 |
XLogP: | 4.79 |
LogP (Chemaxon): | 4.8 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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