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Chemical ID: 5677548

CCOc1ccc(cc1)C(=C2C(N(C(=O)C2=O)Cc3ccc[nH+]c3)c4cccc(c4)OCC=C)[O-]

Chemical ID:

5677548

Name [?]:

[2-(3-allyloxyphenyl)-4,5-dioxo-1-(1H-pyridin-5-ylmethyl)pyrrolidin-3-ylidene]-(4-ethoxyphenyl)-methanolate

SMILES [?]:

CCOc1ccc(cc1)C(=C2C(N(C(=O)C2=O)Cc3ccc[nH+]c3)c4cccc(c4)OCC=C)[O-]

InChi [?]:

InChI=1/C28H26N2O5/c1-3-15-35-23-9-5-8-21(16-23)25-24(26(31)20-10-12-22(13-11-20)34-4-2)27(32)28(33)30(25)18-19-7-6-14-29-17-19/h3,5-14,16-17,25,31H,1,4,15,18H2,2H3

InChi Info:

AuxInfo=1/1/N:34,1,33,2,27,21,20,26,28,6,8,5,9,22,32,30,24,18,19,7,25,4,29,11,12,10,16,14,23,13,35,17,15,3,31/E:(10,11)(12,13)/rA:35cCCOCCCCCCCCCNCOCOCCCCCN+CCCCCCCOCCCO-/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;w10;s11;s12;s13;d14;s11s14;d16;s13;s18;s19;d20;s21;d22;d19s23;s12;s25;d26;s27;d28;d25s29;s29;s31;s32;d33;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₂₆N₂O₅
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	1

ZAP Information [?]

Total:	-43.1727
Area:	647.877
Solvation:	-59.3696
Coulombic:	-41.648

Bond Count [?]

All:	38
Single:	25
Double:	13
Rotors:	9
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	470.517
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	3.88
LogP (Chemaxon):	2.45

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