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Chemical ID: 7158272

Cc1cc(ccc1C(=O)C2=C(C(=O)N(C2c3cccc(c3)Br)CC[NH+](C)C)O)OC

Chemical ID:

7158272

Name [?]:

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

SMILES [?]:

Cc1cc(ccc1C(=O)C2=C(C(=O)N(C2c3cccc(c3)Br)CC[NH+](C)C)O)OC

InChi [?]:

InChI=1/C23H25BrN2O4/c1-14-12-17(30-4)8-9-18(14)21(27)19-20(15-6-5-7-16(24)13-15)26(11-10-25(2)3)23(29)22(19)28/h5-9,12-13,20,28H,10-11H2,1-4H3/p+1

InChi Info:

AuxInfo=1/1/N:1,26,27,30,18,17,19,5,6,24,23,3,21,2,16,20,4,7,10,15,8,11,12,22,25,14,9,28,13,29/E:(2,3)/rA:30cCCCCCCCCOCCCONCCCCCCCBrCCN+CCOOC/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;d10;s11;d12;s12;s10s14;s15;s16;d17;s18;d19;d16s20;s20;s14;s23;s24;s25;s25;s11;s4;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₆BrN₂O₄₊
All Atoms:	56
Heavy Atoms:	30
Chiral Atoms:	1

ZAP Information [?]

Total:	-23.0531
Area:	595.088
Solvation:	-37.9303
Coulombic:	-18.134

Bond Count [?]

All:	32
Single:	23
Double:	9
Rotors:	7
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	474.368
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	4.2
LogP (Chemaxon):	0.67

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