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Chemical ID: 7205796

C[NH+](C)CCCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)OC)c3ccc(cc3)OCC=C

Chemical ID:

7205796

Name [?]:

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

SMILES [?]:

C[NH+](C)CCCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)OC)c3ccc(cc3)OCC=C

InChi [?]:

InChI=1/C26H30N2O5/c1-5-17-33-21-13-7-18(8-14-21)23-22(24(29)19-9-11-20(32-4)12-10-19)25(30)26(31)28(23)16-6-15-27(2)3/h5,7-14,23,30H,1,6,15-17H2,2-4H3/p+1

InChi Info:

AuxInfo=1/1/N:33,1,3,23,32,5,25,29,17,21,18,20,26,28,4,6,31,24,16,19,27,9,8,14,10,11,2,7,15,13,12,22,30/E:(2,3)(7,8)(9,10)(11,12)(13,14)/rA:33cCN+CCCCNCCCCOOCOCCCCCCOCCCCCCCOCCC/rB:s1;s2;s2;s4;s5;s6;s7;s8;d9;s7s10;d11;s10;s9;d14;s14;s16;d17;s18;d19;d16s20;s19;s22;s8;s24;d25;s26;d27;d24s28;s27;s30;s31;d32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₃₁N₂O₅₊
All Atoms:	64
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	-20.6159
Area:	698.837
Solvation:	-38.0868
Coulombic:	-28.715

Bond Count [?]

All:	35
Single:	25
Double:	10
Rotors:	11
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	451.535
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	3.85
LogP (Chemaxon):	-0.37

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