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Chemical ID: 5710340

Cc1cc(ccc1C(=C2C(N(C(=O)C2=O)CC[NH+]3CCOCC3)c4ccccc4OC)[O-])OC

Chemical ID:

5710340

Name [?]:

(4-methoxy-2-methyl-phenyl)-[2-(2-methoxyphenyl)-1-[2-(1-oxa-4-azoniacyclohex-4-yl)ethyl]-4,5-dioxo-pyrrolidin-3-ylidene]-methanolate

SMILES [?]:

Cc1cc(ccc1C(=C2C(N(C(=O)C2=O)CC[NH+]3CCOCC3)c4ccccc4OC)[O-])OC

InChi [?]:

InChI=1/C26H30N2O6/c1-17-16-18(32-2)8-9-19(17)24(29)22-23(20-6-4-5-7-21(20)33-3)28(26(31)25(22)30)11-10-27-12-14-34-15-13-27/h4-9,16,23,29H,10-15H2,1-3H3

InChi Info:

AuxInfo=1/1/N:1,34,31,26,27,25,28,5,6,17,16,19,23,20,22,3,2,4,7,24,29,9,10,8,14,12,18,11,32,15,13,33,30,21/E:(12,13)(14,15)/rA:34cCCCCCCCCCCNCOCOCCN+CCOCCCCCCCCOCO-OC/rB:s1;s2;d3;s4;d5;d2s6;s7;w8;s9;s10;s11;d12;s9s12;d14;s11;s16;s17;s18;s19;s20;s21;s18s22;s10;s24;d25;s26;d27;d24s28;s29;s30;s8;s4;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₃₀N₂O₆
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	1

ZAP Information [?]

Total:	-42.3375
Area:	632.15
Solvation:	-58.1413
Coulombic:	-22.8452

Bond Count [?]

All:	37
Single:	28
Double:	9
Rotors:	7
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	466.526
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	2.28
LogP (Chemaxon):	0.44

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