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Chemical ID: 7157867

Cc1cc(ccc1C(=O)C2=C(C(=O)N(C2c3ccc(cc3Cl)Cl)CCC[NH+](C)C)O)OC

Chemical ID:

7157867

Name [?]:

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

SMILES [?]:

Cc1cc(ccc1C(=O)C2=C(C(=O)N(C2c3ccc(cc3Cl)Cl)CCC[NH+](C)C)O)OC

InChi [?]:

InChI=1/C24H26Cl2N2O4/c1-14-12-16(32-4)7-9-17(14)22(29)20-21(18-8-6-15(25)13-19(18)26)28(24(31)23(20)30)11-5-10-27(2)3/h6-9,12-13,21,30H,5,10-11H2,1-4H3/p+1

InChi Info:

AuxInfo=1/1/N:1,28,29,32,25,18,5,17,6,26,24,3,20,2,19,4,7,16,21,10,15,8,11,12,23,22,27,14,9,30,13,31/E:(2,3)/rA:32cCCCCCCCCOCCCONCCCCCCCClClCCCN+CCOOC/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;d10;s11;d12;s12;s10s14;s15;s16;d17;s18;d19;d16s20;s21;s19;s14;s24;s25;s26;s27;s27;s11;s4;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₇Cl₂N₂O₄₊
All Atoms:	59
Heavy Atoms:	32
Chiral Atoms:	1

ZAP Information [?]

Total:	-22.3718
Area:	636.606
Solvation:	-38.287
Coulombic:	-18.6848

Bond Count [?]

All:	34
Single:	25
Double:	9
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	478.388
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	5.01
LogP (Chemaxon):	0.58

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