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Chemical ID: 5667587

CCOc1ccc(cc1)C(=C2C(N(C(=O)C2=O)Cc3ccc[nH+]c3)c4cc(c(c(c4)OC)OC)OC)[O-]

Chemical ID:

5667587

Name [?]:

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

SMILES [?]:

CCOc1ccc(cc1)C(=C2C(N(C(=O)C2=O)Cc3ccc[nH+]c3)c4cc(c(c(c4)OC)OC)OC)[O-]

InChi [?]:

InChI=1/C28H28N2O7/c1-5-37-20-10-8-18(9-11-20)25(31)23-24(19-13-21(34-2)27(36-4)22(14-19)35-3)30(28(33)26(23)32)16-17-7-6-12-29-15-17/h6-15,24,31H,5,16H2,1-4H3

InChi Info:

AuxInfo=1/1/N:1,32,36,34,2,21,20,6,8,5,9,22,30,26,24,18,19,7,25,4,29,27,11,12,10,16,28,14,23,13,37,17,15,31,35,33,3/E:(2,3)(8,9)(10,11)(13,14)(21,22)(34,35)/rA:37cCCOCCCCCCCCCNCOCOCCCCCN+CCCCCCCOCOCOCO-/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;s28;s33;s27;s35;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₂₈N₂O₇
All Atoms:	37
Heavy Atoms:	37
Chiral Atoms:	1

ZAP Information [?]

Total:	-42.3527
Area:	645.95
Solvation:	-58.5014
Coulombic:	-56.8664

Bond Count [?]

All:	40
Single:	28
Double:	12
Rotors:	9
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	504.531
H-Bond Donors:	0
H-Bond Acceptors:	8
XLogP:	2.69
LogP (Chemaxon):	1.16

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value