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Chemical ID: 7194672

Cc1cc(ccc1C(=O)C2=C(C(=O)N(C2c3ccc(cc3)Br)CC[NH+](C)C)O)OCC=C

Chemical ID:

7194672

Name [?]:

2-[3-(4-allyloxy-2-methyl-benzoyl)-2-(4-bromophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethyl-dimethyl-ammonium

SMILES [?]:

Cc1cc(ccc1C(=O)C2=C(C(=O)N(C2c3ccc(cc3)Br)CC[NH+](C)C)O)OCC=C

InChi [?]:

InChI=1/C25H27BrN2O4/c1-5-14-32-19-10-11-20(16(2)15-19)23(29)21-22(17-6-8-18(26)9-7-17)28(13-12-27(3)4)25(31)24(21)30/h5-11,15,22,30H,1,12-14H2,2-4H3/p+1

InChi Info:

AuxInfo=1/1/N:32,1,26,27,31,17,21,18,20,5,6,24,23,30,3,2,16,19,4,7,10,15,8,11,12,22,25,14,9,28,13,29/E:(3,4)(6,7)(8,9)/rA:32cCCCCCCCCOCCCONCCCCCCCBrCCN+CCOOCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;d10;s11;d12;s12;s10s14;s15;s16;d17;s18;d19;d16s20;s19;s14;s23;s24;s25;s25;s11;s4;s29;s30;d31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	-21.3109
Area:	660.434
Solvation:	-37.8217
Coulombic:	-20.1158

Bond Count [?]

All:	34
Single:	24
Double:	10
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	500.405
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	4.82
LogP (Chemaxon):	1.4

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value