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Chemical ID: 7186620

CCCOc1ccc(cc1)C2C(C(=O)C(=O)N2CC[NH+](C)C)C(=O)c3ccc(cc3)Cl

Chemical ID:

7186620

Name [?]:

2-[4-(4-chlorobenzoyl)-2,3-dioxo-5-(4-propoxyphenyl)-pyrrolidin-1-yl]ethyl-dimethyl-ammonium

SMILES [?]:

CCCOc1ccc(cc1)C2C(C(=O)C(=O)N2CC[NH+](C)C)C(=O)c3ccc(cc3)Cl

InChi [?]:

InChI=1/C24H27ClN2O4/c1-4-15-31-19-11-7-16(8-12-19)21-20(22(28)17-5-9-18(25)10-6-17)23(29)24(30)27(21)14-13-26(2)3/h5-12,20-21H,4,13-15H2,1-3H3/p+1

InChi Info:

AuxInfo=1/1/N:1,21,22,2,26,30,7,9,27,29,6,10,19,18,3,8,25,28,5,12,11,23,13,15,31,20,17,24,14,16,4/E:(2,3)(5,6)(7,8)(9,10)(11,12)/rA:31cCCCOCCCCCCCCCOCONCCN+CCCOCCCCCCCl/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;s11;s12;d13;s13;d15;s11s15;s17;s18;s19;s20;s20;s12;d23;s23;s25;d26;s27;d28;d25s29;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₈ClN₂O₄₊
All Atoms:	59
Heavy Atoms:	31
Chiral Atoms:	2

ZAP Information [?]

Total:	-21.812
Area:	647.124
Solvation:	-37.9901
Coulombic:	-10.303

Bond Count [?]

All:	33
Single:	24
Double:	9
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	443.943
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	3.18
LogP (Chemaxon):	3.92

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