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Chemical ID: 5710278

CC[NH+](CC)CCN1C(C(=C(c2ccncc2)[O-])C(=O)C1=O)c3cc(c(c(c3)OC)OC)OC

Chemical ID:

5710278

Name [?]:

[1-(2-diethylammonioethyl)-4,5-dioxo-2-(3,4,5-trimethoxyphenyl)-pyrrolidin-3-ylidene]-(4-pyridyl)methanolate

SMILES [?]:

CC[NH+](CC)CCN1C(C(=C(c2ccncc2)[O-])C(=O)C1=O)c3cc(c(c(c3)OC)OC)OC

InChi [?]:

InChI=1/C25H31N3O6/c1-6-27(7-2)12-13-28-21(17-14-18(32-3)24(34-5)19(15-17)33-4)20(23(30)25(28)31)22(29)16-8-10-26-11-9-16/h8-11,14-15,21,29H,6-7,12-13H2,1-5H3

InChi Info:

AuxInfo=1/1/N:1,5,30,34,32,2,4,13,17,14,16,6,7,28,24,12,23,27,25,10,9,11,19,26,21,15,3,8,18,20,22,29,33,31/E:(1,2)(3,4)(6,7)(8,9)(10,11)(14,15)(18,19)(32,33)/rA:34cCCN+CCCCNCCCCCCNCCO-COCOCCCCCCOCOCOC/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;w10;s11;s12;d13;s14;d15;d12s16;s11;s10;d19;s8s19;d21;s9;s23;d24;s25;d26;d23s27;s27;s29;s26;s31;s25;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₃₁N₃O₆
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	1

ZAP Information [?]

Total:	-40.2044
Area:	633.947
Solvation:	-56.053
Coulombic:	-30.6113

Bond Count [?]

All:	36
Single:	27
Double:	9
Rotors:	10
Chiral:	1
Rigid Segments:	9

Chemical Properties

Molecular Weight:	469.53
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	1.35
LogP (Chemaxon):	-2.55

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