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Chemical ID: 6848588

Chemical ID:

6848588

Name [?]:

3-[(3-ethoxycarbonyl-4-quinolyl)amino]propyl-dimethyl-ammonium

SMILES [?]:

CCOC(=O)c1cnc2ccccc2c1NCCC[NH+](C)C

InChi [?]:

InChI=1/C17H23N3O2/c1-4-22-17(21)14-12-19-15-9-6-5-8-13(15)16(14)18-10-7-11-20(2)3/h5-6,8-9,12H,4,7,10-11H2,1-3H3,(H,18,19)/p+1

InChi Info:

AuxInfo=1/1/N:1,21,22,2,12,11,18,13,10,17,19,7,14,6,9,15,4,16,8,20,5,3/E:(2,3)/rA:22nCCOCOCCNCCCCCCCNCCCN+CC/rB:s1;s2;s3;d4;s4;s6;d7;s8;s9;d10;s11;d12;d9s13;d6s14;s15;s16;s17;s18;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₂₄N₃O₂₊
All Atoms:	46
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	-20.3896
Area:	527.923
Solvation:	-33.5876
Coulombic:	-6.7862

Bond Count [?]

All:	23
Single:	17
Double:	6
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	302.391
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	2.77
LogP (Chemaxon):	2.28

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value