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Chemical ID: 7137392

Cc1cc(ccc1OC)C(=O)C2=C(C(=O)N(C2c3ccc(c(c3)OC)O)CCC[NH+](C)C)O

Chemical ID:

7137392

Name [?]:

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

SMILES [?]:

Cc1cc(ccc1OC)C(=O)C2=C(C(=O)N(C2c3ccc(c(c3)OC)O)CCC[NH+](C)C)O

InChi [?]:

InChI=1/C25H30N2O6/c1-15-13-17(8-10-19(15)32-4)23(29)21-22(16-7-9-18(28)20(14-16)33-5)27(25(31)24(21)30)12-6-11-26(2)3/h7-10,13-14,22,28,30H,6,11-12H2,1-5H3/p+1

InChi Info:

AuxInfo=1/1/N:1,31,32,9,25,28,19,5,20,6,29,27,3,23,2,18,4,21,7,22,12,17,10,13,14,30,16,26,11,33,15,8,24/E:(2,3)/rA:33cCCCCCCCOCCOCCCONCCCCCCCOCOCCCN+CCO/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s4;d10;s10;d12;s13;d14;s14;s12s16;s17;s18;d19;s20;d21;d18s22;s22;s24;s21;s16;s27;s28;s29;s30;s30;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₃₁N₂O₆₊
All Atoms:	64
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	-25.1222
Area:	704.442
Solvation:	-42.7333
Coulombic:	-38.4967

Bond Count [?]

All:	35
Single:	26
Double:	9
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	455.524
H-Bond Donors:	3
H-Bond Acceptors:	8
XLogP:	3.06
LogP (Chemaxon):	-0.94

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