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Chemical ID: 4955608
Chemical ID:
4955608
Name [?]:
[5-[(7-chloro-4-quinolyl)amino]-2-hydroxy-phenyl]methyl-diethyl-methyl-ammonium
SMILES [?]:
CC[N+](C)(CC)Cc1cc(ccc1O)Nc2ccnc3c2ccc(c3)Cl
InChi [?]:
InChI=1/C21H24ClN3O/c1-4-25(3,5-2)14-15-12-17(7-9-21(15)26)24-19-10-11-23-20-13-16(22)6-8-18(19)20/h6-13H,4-5,14H2,1-3H3,(H-,23,24,26)/p+1
InChi Info:
AuxInfo=1/2/N:1,6,4,2,5,23,11,22,12,17,18,9,25,7,8,24,10,21,16,20,13,26,19,15,3,14/E:(1,2)(4,5)/CRV:25+1,26-1/rA:26nCCN+CCCCCCCCCCONCCCNCCCCCCCl/rB:s1;s2;s3;s3;s5;s3;s7;s8;d9;s10;d11;d8s12;s13;s10;s15;s16;d17;s18;d19;d16s20;s21;d22;s23;s20d24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H25ClN3O+ |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -14.1479 |
Area: | 567.376 |
Solvation: | -28.3323 |
Coulombic: | -9.82875 |
Bond Count [?]
All: | 28 |
Single: | 20 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 370.896 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 2.45 |
LogP (Chemaxon): | -0.38 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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