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Chemical ID: 7173331

CCOc1ccc(cc1)C2C(=C(C(=O)N2CCC[NH+](C)C)O)C(=O)c3cccc(c3)OC

Chemical ID:

7173331

Name [?]:

3-[2-(4-ethoxyphenyl)-4-hydroxy-3-(3-methoxybenzoyl)-5-oxo-2H-pyrrol-1-yl]propyl-dimethyl-ammonium

SMILES [?]:

CCOc1ccc(cc1)C2C(=C(C(=O)N2CCC[NH+](C)C)O)C(=O)c3cccc(c3)OC

InChi [?]:

InChI=1/C25H30N2O5/c1-5-32-19-12-10-17(11-13-19)22-21(23(28)18-8-6-9-20(16-18)31-4)24(29)25(30)27(22)15-7-14-26(2)3/h6,8-13,16,22,29H,5,7,14-15H2,1-4H3/p+1

InChi Info:

AuxInfo=1/1/N:1,20,21,32,2,27,17,26,28,6,8,5,9,18,16,30,7,25,4,29,11,10,23,12,13,19,15,24,22,14,31,3/E:(2,3)(10,11)(12,13)/rA:32cCCOCCCCCCCCCCONCCCN+CCOCOCCCCCCOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;d11;s12;d13;s10s13;s15;s16;s17;s18;s19;s19;s12;s11;d23;s23;s25;d26;s27;d28;d25s29;s29;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₃₁N₂O₅₊
All Atoms:	63
Heavy Atoms:	32
Chiral Atoms:	1

ZAP Information [?]

Total:	-21.1137
Area:	687.872
Solvation:	-38.3105
Coulombic:	-26.7954

Bond Count [?]

All:	34
Single:	25
Double:	9
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	439.524
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	3.66
LogP (Chemaxon):	-0.78

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

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