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Chemical ID: 7171019

CCOc1ccc(cc1OC)C2C(=C(C(=O)N2CCC[NH+](C)C)O)C(=O)c3ccc(cc3)OC

Chemical ID:

7171019

Name [?]:

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

SMILES [?]:

CCOc1ccc(cc1OC)C2C(=C(C(=O)N2CCC[NH+](C)C)O)C(=O)c3ccc(cc3)OC

InChi [?]:

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

InChi Info:

AuxInfo=1/1/N:1,22,23,34,11,2,19,28,32,6,29,31,5,20,18,8,27,7,30,4,9,13,12,25,14,15,21,17,26,24,16,33,10,3/E:(2,3)(8,9)(11,12)/rA:34cCCOCCCCCCOCCCCCONCCCN+CCOCOCCCCCCOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s7;s12;d13;s14;d15;s12s15;s17;s18;s19;s20;s21;s21;s14;s13;d25;s25;s27;d28;s29;d30;d27s31;s30;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	-23.6636
Area:	705.644
Solvation:	-41.3047
Coulombic:	-31.7958

Bond Count [?]

All:	36
Single:	27
Double:	9
Rotors:	11
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	469.55
H-Bond Donors:	2
H-Bond Acceptors:	8
XLogP:	3.31
LogP (Chemaxon):	-1.04

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