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Chemical ID: 5666531

C[NH+](C)CCCN1C(C(=C(c2ccc(cc2)Br)[O-])C(=O)C1=O)c3ccccc3

Chemical ID:

5666531

Name [?]:

(4-bromophenyl)-[1-(3-dimethylammoniopropyl)-4,5-dioxo-2-phenyl-pyrrolidin-3-ylidene]-methanolate

SMILES [?]:

C[NH+](C)CCCN1C(C(=C(c2ccc(cc2)Br)[O-])C(=O)C1=O)c3ccccc3

InChi [?]:

InChI=1/C22H23BrN2O3/c1-24(2)13-6-14-25-19(15-7-4-3-5-8-15)18(21(27)22(25)28)20(26)16-9-11-17(23)12-10-16/h3-5,7-12,19,26H,6,13-14H2,1-2H3

InChi Info:

AuxInfo=1/1/N:1,3,26,25,27,5,24,28,12,16,13,15,4,6,23,11,14,9,8,10,19,21,17,2,7,18,20,22/E:(1,2)(4,5)(7,8)(9,10)(11,12)/rA:28cCN+CCCCNCCCCCCCCCBrO-COCOCCCCCC/rB:s1;s2;s2;s4;s5;s6;s7;s8;w9;s10;s11;d12;s13;d14;d11s15;s14;s10;s9;d19;s7s19;d21;s8;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₃BrN₂O₃
All Atoms:	28
Heavy Atoms:	28
Chiral Atoms:	1

ZAP Information [?]

Total:	-42.8246
Area:	573.823
Solvation:	-57.1702
Coulombic:	-3.54979

Bond Count [?]

All:	30
Single:	21
Double:	9
Rotors:	6
Chiral:	1
Rigid Segments:	5

Chemical Properties

Molecular Weight:	443.334
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	3.56
LogP (Chemaxon):	-0.61

Name Annotations

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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