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Chemical ID: 6834642
Chemical ID:
6834642
Name [?]:
ethyl 2-methyl-4-(m-tolylamino)-1H-quinoline-6-carboxylate
SMILES [?]:
CCOC(=O)c1ccc2c(c1)c(cc([nH+]2)C)Nc3cccc(c3)C
InChi [?]:
InChI=1/C20H20N2O2/c1-4-24-20(23)15-8-9-18-17(12-15)19(11-14(3)21-18)22-16-7-5-6-13(2)10-16/h5-12H,4H2,1-3H3,(H,21,22)/p+1
InChi Info:
AuxInfo=1/1/N:1,24,16,2,20,21,19,7,8,23,13,11,22,14,6,18,10,9,12,4,15,17,5,3/rA:24nCCOCOCCCCCCCCCN+CNCCCCCCC/rB:s1;s2;s3;d4;s4;s6;d7;s8;s9;d6s10;d10;s12;d13;d9s14;s14;s12;s17;s18;d19;s20;d21;d18s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H21N2O2+ |
All Atoms: | 45 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -18.6463 |
Area: | 547.594 |
Solvation: | -32.3362 |
Coulombic: | -24.3839 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 321.393 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.45 |
LogP (Chemaxon): | 3.92 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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