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Chemical ID: 7159614

c1cc(ccc1C(=O)C2C(N(C(=O)C2=O)CCC[NH+]3CCOCC3)c4ccncc4)Cl

Chemical ID:

7159614

Name [?]:

4-(4-chlorobenzoyl)-1-[3-(1-oxa-4-azoniacyclohex-4-yl)propyl]-5-(4-pyridyl)pyrrolidine-2,3-dione

SMILES [?]:

c1cc(ccc1C(=O)C2C(N(C(=O)C2=O)CCC[NH+]3CCOCC3)c4ccncc4)Cl

InChi [?]:

InChI=1/C23H24ClN3O4/c24-18-4-2-17(3-5-18)21(28)19-20(16-6-8-25-9-7-16)27(23(30)22(19)29)11-1-10-26-12-14-31-15-13-26/h2-9,19-20H,1,10-15H2/p+1

InChi Info:

AuxInfo=1/1/N:17,1,5,2,4,26,30,27,29,18,16,20,24,21,23,25,6,3,9,10,7,14,12,31,28,19,11,8,15,13,22/E:(2,3)(4,5)(6,7)(8,9)(12,13)(14,15)/rA:31cCCCCCCCOCCNCOCOCCCN+CCOCCCCCNCCCl/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s9;s10;s11;d12;s9s12;d14;s11;s16;s17;s18;s19;s20;s21;s22;s19s23;s10;s25;d26;s27;d28;d25s29;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₅ClN₃O₄₊
All Atoms:	56
Heavy Atoms:	31
Chiral Atoms:	2

ZAP Information [?]

Total:	-20.7325
Area:	678.563
Solvation:	-37.6966
Coulombic:	-13.4695

Bond Count [?]

All:	34
Single:	25
Double:	9
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	442.915
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	1.19
LogP (Chemaxon):	1.88

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value