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Chemical ID: 5684285

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

Chemical ID:

5684285

Name [?]:

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

SMILES [?]:

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

InChi [?]:

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

InChi Info:

AuxInfo=1/1/N:1,36,12,24,25,33,2,35,3,27,8,7,28,22,21,4,10,31,11,26,9,6,29,30,14,15,13,19,17,23,16,37,20,18,32,34,5/E:(4,5)/rA:37cCCCCOCCCCCCCCCCNCOCOCCN+CCCCCCCCOCOCCO-/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s11;s9;w13;s14;s15;s16;d17;s14s17;d19;s16;s21;s22;s23;s23;s15;s26;d27;s28;d29;d26s30;s30;s32;s29;s34;s35;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	-40.713
Area:	738.352
Solvation:	-59.1718
Coulombic:	-25.5199

Bond Count [?]

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

Chemical Properties

Molecular Weight:	510.622
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	3.88
LogP (Chemaxon):	0.59

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