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Chemical ID: 5676284

CCOc1ccc(cc1)C(=C2C(N(C(=O)C2=O)CC[NH+]3CCOCC3)c4cccc(c4)OC)[O-]

Chemical ID:

5676284

Name [?]:

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

SMILES [?]:

CCOc1ccc(cc1)C(=C2C(N(C(=O)C2=O)CC[NH+]3CCOCC3)c4cccc(c4)OC)[O-]

InChi [?]:

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

InChi Info:

AuxInfo=1/1/N:1,33,2,28,27,29,6,8,5,9,19,18,21,25,22,24,31,7,26,4,30,11,12,10,16,14,20,13,34,17,15,32,23,3/E:(7,8)(9,10)(13,14)(15,16)/rA:34cCCOCCCCCCCCCNCOCOCCN+CCOCCCCCCCCOCO-/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;w10;s11;s12;s13;d14;s11s14;d16;s13;s18;s19;s20;s21;s22;s23;s20s24;s12;s26;d27;s28;d29;d26s30;s30;s32;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	-42.7037
Area:	659.35
Solvation:	-59.1875
Coulombic:	-23.0745

Bond Count [?]

All:	37
Single:	28
Double:	9
Rotors:	8
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	466.526
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	2.26
LogP (Chemaxon):	0.22

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