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Chemical ID: 7187431

CC[NH+](CC)CCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)C)c3ccc(c(c3)Cl)Cl

Chemical ID:

7187431

Name [?]:

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

SMILES [?]:

CC[NH+](CC)CCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)C)c3ccc(c(c3)Cl)Cl

InChi [?]:

InChI=1/C24H26Cl2N2O3/c1-4-27(5-2)12-13-28-21(17-10-11-18(25)19(26)14-17)20(23(30)24(28)31)22(29)16-8-6-15(3)7-9-16/h6-11,14,21,30H,4-5,12-13H2,1-3H3/p+1

InChi Info:

AuxInfo=1/1/N:1,5,23,2,4,19,21,18,22,25,26,6,7,29,20,17,24,27,28,10,9,15,11,12,31,30,3,8,16,14,13/E:(1,2)(4,5)(6,7)(8,9)/rA:31cCCN+CCCCNCCCCOOCOCCCCCCCCCCCCCClCl/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;d10;s8s11;d12;s11;s10;d15;s15;s17;d18;s19;d20;d17s21;s20;s9;s24;d25;s26;d27;d24s28;s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₇Cl₂N₂O₃₊
All Atoms:	58
Heavy Atoms:	31
Chiral Atoms:	1

ZAP Information [?]

Total:	-18.1051
Area:	669.565
Solvation:	-34.8442
Coulombic:	-13.209

Bond Count [?]

All:	33
Single:	24
Double:	9
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	462.388
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	5.58
LogP (Chemaxon):	1.78

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