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Chemical ID: 6908865

CC[NH+](CC)CCN1C(C(C(=O)C1=O)C(=O)c2ccncc2)c3cccc(c3)Br

Chemical ID:

6908865

Name [?]:

2-[2-(3-bromophenyl)-4,5-dioxo-3-(4-pyridylcarbonyl)pyrrolidin-1-yl]ethyl-diethyl-ammonium

SMILES [?]:

CC[NH+](CC)CCN1C(C(C(=O)C1=O)C(=O)c2ccncc2)c3cccc(c3)Br

InChi [?]:

InChI=1/C22H24BrN3O3/c1-3-25(4-2)12-13-26-19(16-6-5-7-17(23)14-16)18(21(28)22(26)29)20(27)15-8-10-24-11-9-15/h5-11,14,18-19H,3-4,12-13H2,1-2H3/p+1

InChi Info:

AuxInfo=1/1/N:1,5,2,4,25,24,26,18,22,19,21,6,7,28,17,23,27,10,9,15,11,13,29,20,3,8,16,12,14/E:(1,2)(3,4)(8,9)(10,11)/rA:29cCCN+CCCCNCCCOCOCOCCCNCCCCCCCCBr/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;s10;d11;s8s11;d13;s10;d15;s15;s17;d18;s19;d20;d17s21;s9;s23;d24;s25;d26;d23s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₅BrN₃O₃₊
All Atoms:	54
Heavy Atoms:	29
Chiral Atoms:	2

ZAP Information [?]

Total:	-21.3612
Area:	609.901
Solvation:	-36.6087
Coulombic:	-5.55251

Bond Count [?]

All:	31
Single:	22
Double:	9
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	459.356
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	2.25
LogP (Chemaxon):	2.78

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

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

Chemical Mix	Source	External ID	Descriptor	Value