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Chemical ID: 5732833

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

Chemical ID:

5732833

Name [?]:

(4-butoxy-3-methyl-phenyl)-[1-(2-diethylammonioethyl)-2-(3-ethoxy-4-hydroxy-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)OCC)O)[O-]

InChi [?]:

InChI=1/C30H40N2O6/c1-6-10-17-38-24-14-12-22(18-20(24)5)28(34)26-27(21-11-13-23(33)25(19-21)37-9-4)32(30(36)29(26)35)16-15-31(7-2)8-3/h11-14,18-19,27,33-34H,6-10,15-17H2,1-5H3

InChi Info:

AuxInfo=1/1/N:1,25,27,36,12,2,24,26,35,3,29,8,30,7,22,21,4,10,33,11,28,9,31,6,32,14,15,13,19,17,23,16,37,38,20,18,34,5/E:(2,3)(7,8)/rA:38cCCCCOCCCCCCCCCCNCOCOCCN+CCCCCCCCCCOCCOO-/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;s35;s31;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₀H₄₀N₂O₆
All Atoms:	38
Heavy Atoms:	38
Chiral Atoms:	1

ZAP Information [?]

Total:	-38.1578
Area:	746.885
Solvation:	-56.8299
Coulombic:	-35.2846

Bond Count [?]

All:	40
Single:	31
Double:	9
Rotors:	13
Chiral:	1
Rigid Segments:	9

Chemical Properties

Molecular Weight:	524.648
H-Bond Donors:	2
H-Bond Acceptors:	8
XLogP:	4.68
LogP (Chemaxon):	0.98

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