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Chemical ID: 5742352

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

Chemical ID:

5742352

Name [?]:

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

SMILES [?]:

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

InChi [?]:

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

InChi Info:

AuxInfo=1/1/N:1,25,27,12,35,2,24,26,3,29,8,30,7,22,21,4,10,33,11,28,9,31,6,32,14,15,13,19,17,23,16,36,37,20,18,34,5/E:(2,3)(7,8)/rA:37cCCCCOCCCCCCCCCCNCOCOCCN+CCCCCCCCCCOCOO-/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;s23;s26;s15;s28;d29;s30;d31;d28s32;s32;s34;s31;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	-38.615
Area:	732.403
Solvation:	-56.9251
Coulombic:	-34.8714

Bond Count [?]

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

Chemical Properties

Molecular Weight:	510.622
H-Bond Donors:	2
H-Bond Acceptors:	8
XLogP:	4.25
LogP (Chemaxon):	0.63

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