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Chemical ID: 7184693

C[NH+](C)CCCN1C(C(=C(c2ccc(cc2)OCC=C)O)C(=O)C1=O)c3cccc(c3)Br

Chemical ID:

7184693

Name [?]:

3-[3-[(4-allyloxyphenyl)-hydroxy-methylene]-2-(3-bromophenyl)-4,5-dioxo-pyrrolidin-1-yl]propyl-dimethyl-ammonium

SMILES [?]:

C[NH+](C)CCCN1C(C(=C(c2ccc(cc2)OCC=C)O)C(=O)C1=O)c3cccc(c3)Br

InChi [?]:

InChI=1/C25H27BrN2O4/c1-4-15-32-20-11-9-17(10-12-20)23(29)21-22(18-7-5-8-19(26)16-18)28(25(31)24(21)30)14-6-13-27(2)3/h4-5,7-12,16,22,29H,1,6,13-15H2,2-3H3/p+1

InChi Info:

AuxInfo=1/1/N:20,1,3,19,28,5,27,29,12,16,13,15,4,6,18,31,11,26,30,14,9,8,10,22,24,32,2,7,21,23,25,17/E:(2,3)(9,10)(11,12)/rA:32cCN+CCCCNCCCCCCCCCOCCCOCOCOCCCCCCBr/rB:s1;s2;s2;s4;s5;s6;s7;s8;w9;s10;s11;d12;s13;d14;d11s15;s14;s17;s18;d19;s10;s9;d22;s7s22;d24;s8;s26;d27;s28;d29;d26s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₈BrN₂O₄₊
All Atoms:	60
Heavy Atoms:	32
Chiral Atoms:	1

ZAP Information [?]

Total:	-20.9221
Area:	687.748
Solvation:	-38.1158
Coulombic:	-21.2857

Bond Count [?]

All:	34
Single:	24
Double:	10
Rotors:	9
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	500.405
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	4.09
LogP (Chemaxon):	-0.01

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

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Chemical Mix	Source	External ID	Descriptor	Value