Chemical ID: 6746164

CCOC(=O)c1ccc2c(c1)c(c(cn2)C(=O)OCC)NCC[NH+](C)C
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

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Descriptor Annotations

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