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Chemical ID: 7153477

Cc1ccc(c(c1)C(=O)C2=C(C(=O)N(C2c3ccc(c(c3)Cl)Cl)CCC[NH+](C)C)O)C

Chemical ID:

7153477

Name [?]:

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

SMILES [?]:

Cc1ccc(c(c1)C(=O)C2=C(C(=O)N(C2c3ccc(c(c3)Cl)Cl)CCC[NH+](C)C)O)C

InChi [?]:

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

InChi Info:

AuxInfo=1/1/N:1,31,28,29,25,3,4,17,18,26,24,7,21,2,5,16,6,19,20,10,15,8,11,12,23,22,27,14,9,30,13/E:(3,4)/rA:31cCCCCCCCCOCCCONCCCCCCCClClCCCN+CCOC/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s8;d10;s11;d12;s12;s10s14;s15;s16;d17;s18;d19;d16s20;s20;s19;s14;s24;s25;s26;s27;s27;s11;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	-21.0513
Area:	634.673
Solvation:	-36.9182
Coulombic:	-12.6427

Bond Count [?]

All:	33
Single:	24
Double:	9
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	462.388
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	5.53
LogP (Chemaxon):	1.31

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value