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Chemical ID: 7136796

CCOc1ccc(cc1OC)C2C(=C(C(=O)N2CC[NH+](C)C)O)C(=O)c3ccc(cc3C)OC

Chemical ID:

7136796

Name [?]:

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

SMILES [?]:

CCOc1ccc(cc1OC)C2C(=C(C(=O)N2CC[NH+](C)C)O)C(=O)c3ccc(cc3C)OC

InChi [?]:

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

InChi Info:

AuxInfo=1/1/N:1,32,21,22,34,11,2,6,28,27,5,19,18,30,8,31,7,29,26,4,9,13,12,24,14,15,20,17,25,23,16,33,10,3/E:(3,4)/rA:34cCCOCCCCCCOCCCCCONCCN+CCOCOCCCCCCCOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s7;s12;d13;s14;d15;s12s15;s17;s18;s19;s20;s20;s14;s13;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:	-23.7854
Area:	695.588
Solvation:	-41.1751
Coulombic:	-31.2594

Bond Count [?]

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

Chemical Properties

Molecular Weight:	469.55
H-Bond Donors:	2
H-Bond Acceptors:	8
XLogP:	3.39
LogP (Chemaxon):	-0.25

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