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Chemical ID: 5717521

CCCCOc1ccc(cc1C)C(=C2C(N(C(=O)C2=O)CCC[NH+](C)C)c3ccc(c(c3)OCC)O)[O-]

Chemical ID:

5717521

Name [?]:

(4-butoxy-3-methyl-phenyl)-[1-(3-dimethylammoniopropyl)-2-(3-ethoxy-4-hydroxy-phenyl)-4,5-dioxo-pyrrolidin-3-ylidene]-methanolate

SMILES [?]:

CCCCOc1ccc(cc1C)C(=C2C(N(C(=O)C2=O)CCC[NH+](C)C)c3ccc(c(c3)OCC)O)[O-]

InChi [?]:

InChI=1/C29H38N2O6/c1-6-8-16-37-23-13-11-21(17-19(23)3)27(33)25-26(20-10-12-22(32)24(18-20)36-7-2)31(29(35)28(25)34)15-9-14-30(4)5/h10-13,17-18,26,32-33H,6-9,14-16H2,1-5H3

InChi Info:

AuxInfo=1/1/N:1,35,12,25,26,2,34,3,22,28,8,29,7,23,21,4,10,32,11,27,9,30,6,31,14,15,13,19,17,24,16,36,37,20,18,33,5/E:(4,5)/rA:37cCCCCOCCCCCCCCCCNCOCOCCCN+CCCCCCCCOCCOO-/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s11;s9;w13;s14;s15;s16;d17;s14s17;d19;s16;s21;s22;s23;s24;s24;s15;s27;d28;s29;d30;d27s31;s31;s33;s34;s30;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₉H₃₈N₂O₆
All Atoms:	37
Heavy Atoms:	37
Chiral Atoms:	1

ZAP Information [?]

Total:	-42.0246
Area:	736.317
Solvation:	-60.4325
Coulombic:	-33.2223

Bond Count [?]

All:	39
Single:	30
Double:	9
Rotors:	12
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	510.622
H-Bond Donors:	2
H-Bond Acceptors:	8
XLogP:	4.19
LogP (Chemaxon):	0.06

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