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Chemical ID: 7136728

CCOc1cc(ccc1O)C2C(=C(C(=O)N2CCC[NH+](C)C)O)C(=O)c3ccc(cc3C)OC

Chemical ID:

7136728

Name [?]:

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

SMILES [?]:

CCOc1cc(ccc1O)C2C(=C(C(=O)N2CCC[NH+](C)C)O)C(=O)c3ccc(cc3C)OC

InChi [?]:

InChI=1/C26H32N2O6/c1-6-34-21-15-17(8-11-20(21)29)23-22(24(30)19-10-9-18(33-5)14-16(19)2)25(31)26(32)28(23)13-7-12-27(3)4/h8-11,14-15,23,29,31H,6-7,12-13H2,1-5H3/p+1

InChi Info:

AuxInfo=1/1/N:1,32,21,22,34,2,18,7,28,27,8,19,17,30,5,31,6,29,26,9,4,12,11,24,13,14,20,16,10,25,23,15,33,3/E:(3,4)/rA:34cCCOCCCCCCOCCCCONCCCN+CCOCOCCCCCCCOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s6;s11;d12;s13;d14;s11s14;s16;s17;s18;s19;s20;s20;s13;s12;d24;s24;s26;d27;s28;d29;d26s30;s31;s29;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₃₃N₂O₆₊
All Atoms:	67
Heavy Atoms:	34
Chiral Atoms:	1

ZAP Information [?]

Total:	-21.3159
Area:	707.293
Solvation:	-38.9982
Coulombic:	-42.6476

Bond Count [?]

All:	36
Single:	27
Double:	9
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	469.55
H-Bond Donors:	3
H-Bond Acceptors:	8
XLogP:	3.69
LogP (Chemaxon):	-0.59

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value