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Chemical ID: 7450642

COc1ccc(cc1)C2C(=C(c3ccc4c(c3)OCCO4)[O-])C(=O)C(=O)N2Cc5cc[nH+]cc5

Chemical ID:

7450642

Name [?]:

2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-yl-[2-(4-methoxyphenyl)-4,5-dioxo-1-(1H-pyridin-4-ylmethyl)pyrrolidin-3-ylidene]-methanolate

SMILES [?]:

COc1ccc(cc1)C2C(=C(c3ccc4c(c3)OCCO4)[O-])C(=O)C(=O)N2Cc5cc[nH+]cc5

InChi [?]:

InChI=1/C26H22N2O6/c1-32-19-5-2-17(3-6-19)23-22(24(29)18-4-7-20-21(14-18)34-13-12-33-20)25(30)26(31)28(23)15-16-8-10-27-11-9-16/h2-11,14,23,29H,12-13,15H2,1H3

InChi Info:

AuxInfo=1/1/N:1,5,7,13,4,8,14,30,34,31,33,20,19,17,28,29,6,12,3,15,16,10,9,11,23,25,32,27,22,24,26,2,21,18/E:(2,3)(5,6)(8,9)(10,11)/rA:34cCOCCCCCCCCCCCCCCCOCCOO-COCONCCCCN+CC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;w10;s11;s12;d13;s14;d15;d12s16;s16;s18;s19;s15s20;s11;s10;d23;s23;d25;s9s25;s27;s28;s29;d30;s31;d32;d29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₂N₂O₆
All Atoms:	56
Heavy Atoms:	34
Chiral Atoms:	None

ZAP Information [?]

Total:	-45.7564
Area:	636.748
Solvation:	-61.6751
Coulombic:	-46.326

Bond Count [?]

All:	38
Single:	26
Double:	12
Rotors:	5
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	2.55
LogP (Chemaxon):	None

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