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Chemical ID: 7154956

Cc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccc(c(c3)Cl)Cl)CC[NH+](C)C)O

Chemical ID:

7154956

Name [?]:

2-[2-(3,4-dichlorophenyl)-4-hydroxy-3-(4-methylbenzoyl)-5-oxo-2H-pyrrol-1-yl]ethyl-dimethyl-ammonium

SMILES [?]:

Cc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccc(c(c3)Cl)Cl)CC[NH+](C)C)O

InChi [?]:

InChI=1/C22H22Cl2N2O3/c1-13-4-6-14(7-5-13)20(27)18-19(15-8-9-16(23)17(24)12-15)26(11-10-25(2)3)22(29)21(18)28/h4-9,12,19,28H,10-11H2,1-3H3/p+1

InChi Info:

AuxInfo=1/1/N:1,27,28,3,7,4,6,17,18,25,24,21,2,5,16,19,20,10,15,8,11,12,23,22,26,14,9,29,13/E:(2,3)(4,5)(6,7)/rA:29cCCCCCCCCOCCCONCCCCCCCClClCCN+CCO/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;d10;s11;d12;s12;s10s14;s15;s16;d17;s18;d19;d16s20;s20;s19;s14;s24;s25;s26;s26;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₃Cl₂N₂O₃₊
All Atoms:	52
Heavy Atoms:	29
Chiral Atoms:	1

ZAP Information [?]

Total:	-21.0941
Area:	641.679
Solvation:	-37.1361
Coulombic:	-11.8161

Bond Count [?]

All:	31
Single:	22
Double:	9
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	434.335
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	4.73
LogP (Chemaxon):	1.13

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