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Chemical ID: 5703916
Chemical ID:
5703916
Name [?]:
octyl-(3,3,5,7-tetramethyl-1-oxo-2,4-dihydroacridin-9-yl)-ammonium
SMILES [?]:
CCCCCCCC[NH2+]c1c2cc(cc(c2nc3c1C(=O)CC(C3)(C)C)C)C
InChi [?]:
InChI=1/C25H36N2O/c1-6-7-8-9-10-11-12-26-24-19-14-17(2)13-18(3)23(19)27-20-15-25(4,5)16-21(28)22(20)24/h13-14H,6-12,15-16H2,1-5H3,(H,26,27)/p+1
InChi Info:
AuxInfo=1/1/N:1,28,27,25,26,2,3,4,5,6,7,8,14,12,24,22,13,15,11,18,20,19,16,10,23,9,17,21/E:(4,5)/rA:28nCCCCCCCCN+CCCCCCCNCCCOCCCCCCC/rB:s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;d12;s13;d14;d11s15;s16;d17;d10s18;s19;d20;s20;s22;s18s23;s23;s23;s15;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H37N2O+ |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -14.6413 |
Area: | 638.83 |
Solvation: | -30.6121 |
Coulombic: | 18.2764 |
Bond Count [?]
All: | 30 |
Single: | 24 |
Double: | 6 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 381.574 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 2 |
XLogP: | 7.14 |
LogP (Chemaxon): | 6.69 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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