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Chemical ID: 5666358

CCOc1ccc(cc1OC)C2C(=C(c3ccccc3)[O-])C(=O)C(=O)N2Cc4ccc[nH+]c4

Chemical ID:

5666358

Name [?]:

[2-(4-ethoxy-3-methoxy-phenyl)-4,5-dioxo-1-(1H-pyridin-5-ylmethyl)pyrrolidin-3-ylidene]-phenyl-methanolate

SMILES [?]:

CCOc1ccc(cc1OC)C2C(=C(c3ccccc3)[O-])C(=O)C(=O)N2Cc4ccc[nH+]c4

InChi [?]:

InChI=1/C26H24N2O5/c1-3-33-20-12-11-19(14-21(20)32-2)23-22(24(29)18-9-5-4-6-10-18)25(30)26(31)28(23)16-17-8-7-13-27-15-17/h4-15,23,29H,3,16H2,1-2H3

InChi Info:

AuxInfo=1/1/N:1,11,2,18,17,19,30,29,16,20,6,5,31,8,33,27,28,15,7,4,9,13,12,14,22,24,32,26,21,23,25,10,3/E:(5,6)(9,10)/rA:33cCCOCCCCCCOCCCCCCCCCCO-COCONCCCCCN+C/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s7;s12;w13;s14;s15;d16;s17;d18;d15s19;s14;s13;d22;s22;d24;s12s24;s26;s27;s28;d29;s30;d31;d28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₄N₂O₅
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	-45.5222
Area:	644.73
Solvation:	-61.6404
Coulombic:	-37.787

Bond Count [?]

All:	36
Single:	24
Double:	12
Rotors:	7
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	444.479
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	3.0
LogP (Chemaxon):	1.58

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

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value