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Chemical ID: 7137404

CCc1ccc(cc1)C2C(=C(C(=O)N2CCC[NH+](C)C)O)C(=O)c3ccc(c(c3)C)OC

Chemical ID:

7137404

Name [?]:

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

SMILES [?]:

CCc1ccc(cc1)C2C(=C(C(=O)N2CCC[NH+](C)C)O)C(=O)c3ccc(c(c3)C)OC

InChi [?]:

InChI=1/C26H32N2O4/c1-6-18-8-10-19(11-9-18)23-22(24(29)20-12-13-21(32-5)17(2)16-20)25(30)26(31)28(23)15-7-14-27(3)4/h8-13,16,23,30H,6-7,14-15H2,1-5H3/p+1

InChi Info:

AuxInfo=1/1/N:1,30,19,20,32,2,16,4,8,5,7,25,26,17,15,29,28,3,6,24,27,10,9,22,11,12,18,14,23,21,13,31/E:(3,4)(8,9)(10,11)/rA:32cCCCCCCCCCCCCONCCCN+CCOCOCCCCCCCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s11;d12;s9s12;s14;s15;s16;s17;s18;s18;s11;s10;d22;s22;s24;d25;s26;d27;d24s28;s28;s27;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₃₃N₂O₄₊
All Atoms:	65
Heavy Atoms:	32
Chiral Atoms:	1

ZAP Information [?]

Total:	-19.797
Area:	690.689
Solvation:	-37.0643
Coulombic:	-20.2703

Bond Count [?]

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

Chemical Properties

Molecular Weight:	437.551
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	4.45
LogP (Chemaxon):	0.54

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