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Chemical ID: 7200937

Cc1cc(ccc1OCC=C)C(=O)C2=C(C(=O)N(C2c3cccc(c3)Oc4ccccc4)CCC[NH+](C)C)O

Chemical ID:

7200937

Name [?]:

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

SMILES [?]:

Cc1cc(ccc1OCC=C)C(=O)C2=C(C(=O)N(C2c3cccc(c3)Oc4ccccc4)CCC[NH+](C)C)O

InChi [?]:

InChI=1/C32H34N2O5/c1-5-19-38-27-16-15-24(20-22(27)2)30(35)28-29(34(32(37)31(28)36)18-10-17-33(3)4)23-11-9-14-26(21-23)39-25-12-7-6-8-13-25/h5-9,11-16,20-21,29,36H,1,10,17-19H2,2-4H3/p+1

InChi Info:

AuxInfo=1/1/N:11,1,37,38,10,30,29,31,22,34,21,28,32,23,5,6,35,33,9,3,25,2,20,4,27,24,7,14,19,12,15,16,36,18,13,39,17,8,26/E:(3,4)(7,8)(12,13)/rA:39cCCCCCCCOCCCCOCCCONCCCCCCCOCCCCCCCCCN+CCO/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;d10;s4;d12;s12;d14;s15;d16;s16;s14s18;s19;s20;d21;s22;d23;d20s24;s24;s26;s27;d28;s29;d30;d27s31;s18;s33;s34;s35;s36;s36;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₂H₃₅N₂O₅₊
All Atoms:	74
Heavy Atoms:	39
Chiral Atoms:	1

ZAP Information [?]

Total:	-18.7882
Area:	792.865
Solvation:	-38.6098
Coulombic:	-29.6086

Bond Count [?]

All:	42
Single:	29
Double:	13
Rotors:	12
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	527.631
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	5.65
LogP (Chemaxon):	1.76

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