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Chemical ID: 6746164
Chemical ID:
6746164
Name [?]:
2-[[3,6-bis(ethoxycarbonyl)-4-quinolyl]amino]ethyl-dimethyl-ammonium
SMILES [?]:
CCOC(=O)c1ccc2c(c1)c(c(cn2)C(=O)OCC)NCC[NH+](C)C
InChi [?]:
InChI=1/C19H25N3O4/c1-5-25-18(23)13-7-8-16-14(11-13)17(20-9-10-22(3)4)15(12-21-16)19(24)26-6-2/h7-8,11-12H,5-6,9-10H2,1-4H3,(H,20,21)/p+1
InChi Info:
AuxInfo=1/1/N:1,20,25,26,2,19,7,8,22,23,11,14,6,10,13,9,12,4,16,21,15,24,5,17,3,18/E:(3,4)/rA:26nCCOCOCCCCCCCCCNCOOCCNCCN+CC/rB:s1;s2;s3;d4;s4;s6;d7;s8;s9;d6s10;d10;s12;d13;d9s14;s13;d16;s16;s18;s19;s12;s21;s22;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H26N3O4+ |
All Atoms: | 52 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -19.0441 |
Area: | 601.66 |
Solvation: | -34.0856 |
Coulombic: | -25.4186 |
Bond Count [?]
All: | 27 |
Single: | 20 |
Double: | 7 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 360.428 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 2.77 |
LogP (Chemaxon): | 2.12 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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