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Chemical ID: 7184898

C[NH+](C)CCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)OCC=C)c3cccc(c3OC)OC

Chemical ID:

7184898

Name [?]:

2-[3-(4-allyloxybenzoyl)-2-(2,3-dimethoxyphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethyl-dimethyl-ammonium

SMILES [?]:

C[NH+](C)CCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)OCC=C)c3cccc(c3OC)OC

InChi [?]:

InChI=1/C26H30N2O6/c1-6-16-34-18-12-10-17(11-13-18)23(29)21-22(19-8-7-9-20(32-4)25(19)33-5)28(15-14-27(2)3)26(31)24(21)30/h6-13,22,30H,1,14-16H2,2-5H3/p+1

InChi Info:

AuxInfo=1/1/N:24,1,3,34,32,23,27,26,28,16,20,17,19,4,5,22,15,18,25,29,8,7,13,9,30,10,2,6,14,12,11,33,31,21/E:(2,3)(10,11)(12,13)/rA:34cCN+CCCNCCCCOOCOCCCCCCOCCCCCCCCCOCOC/rB:s1;s2;s2;s4;s5;s6;s7;d8;s6s9;d10;s9;s8;d13;s13;s15;d16;s17;d18;d15s19;s18;s21;s22;d23;s7;s25;d26;s27;d28;d25s29;s30;s31;s29;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₃₁N₂O₆₊
All Atoms:	65
Heavy Atoms:	34
Chiral Atoms:	1

ZAP Information [?]

Total:	-17.8838
Area:	686.925
Solvation:	-35.057
Coulombic:	-39.5351

Bond Count [?]

All:	36
Single:	26
Double:	10
Rotors:	11
Chiral:	0
Rigid Segments:	10

Chemical Properties

Molecular Weight:	467.534
H-Bond Donors:	2
H-Bond Acceptors:	8
XLogP:	3.14
LogP (Chemaxon):	-0.33

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