ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6857546

CCOC(=O)c1cnc2c(c(ccc2c1NCCC[NH+](C)C)Cl)C

Chemical ID:

6857546

Name [?]:

3-[(7-chloro-3-ethoxycarbonyl-8-methyl-4-quinolyl)amino]propyl-dimethyl-ammonium

SMILES [?]:

CCOC(=O)c1cnc2c(c(ccc2c1NCCC[NH+](C)C)Cl)C

InChi [?]:

InChI=1/C18H24ClN3O2/c1-5-24-18(23)14-11-21-16-12(2)15(19)8-7-13(16)17(14)20-9-6-10-22(3)4/h7-8,11H,5-6,9-10H2,1-4H3,(H,20,21)/p+1

InChi Info:

AuxInfo=1/1/N:1,24,21,22,2,18,13,12,17,19,7,10,14,6,11,9,15,4,23,16,8,20,5,3/E:(3,4)/rA:24nCCOCOCCNCCCCCCCNCCCN+CCClC/rB:s1;s2;s3;d4;s4;s6;d7;s8;s9;d10;s11;d12;d9s13;d6s14;s15;s16;s17;s18;s19;s20;s20;s11;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₂₅ClN₃O₂₊
All Atoms:	49
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	-19.3376
Area:	580.083
Solvation:	-33.8397
Coulombic:	-6.35775

Bond Count [?]

All:	25
Single:	19
Double:	6
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	350.863
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	3.62
LogP (Chemaxon):	3.27

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value