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Chemical ID: 5657120

CCc1ccc(cc1)C2C(=C(c3ccc(c(c3)C)OCc4ccccc4)[O-])C(=O)C(=O)N2CC[NH+](CC)CC

Chemical ID:

5657120

Name [?]:

(4-benzyloxy-3-methyl-phenyl)-[1-(2-diethylammonioethyl)-2-(4-ethylphenyl)-4,5-dioxo-pyrrolidin-3-ylidene]-methanolate

SMILES [?]:

CCc1ccc(cc1)C2C(=C(c3ccc(c(c3)C)OCc4ccccc4)[O-])C(=O)C(=O)N2CC[NH+](CC)CC

InChi [?]:

InChI=1/C33H38N2O4/c1-5-24-13-15-26(16-14-24)30-29(32(37)33(38)35(30)20-19-34(6-2)7-3)31(36)27-17-18-28(23(4)21-27)39-22-25-11-9-8-10-12-25/h8-18,21,30,36H,5-7,19-20,22H2,1-4H3

InChi Info:

AuxInfo=1/1/N:1,37,39,18,2,36,38,24,23,25,22,26,4,8,5,7,13,14,34,33,17,20,16,3,21,6,12,15,10,9,11,28,30,35,32,27,29,31,19/E:(2,3)(6,7)(9,10)(11,12)(13,14)(15,16)/rA:39cCCCCCCCCCCCCCCCCCCOCCCCCCCO-COCONCCN+CCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;w10;s11;s12;d13;s14;d15;d12s16;s16;s15;s19;s20;s21;d22;s23;d24;d21s25;s11;s10;d28;s28;d30;s9s30;s32;s33;s34;s35;s36;s35;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₃H₃₈N₂O₄
All Atoms:	39
Heavy Atoms:	39
Chiral Atoms:	1

ZAP Information [?]

Total:	-35.9274
Area:	811.114
Solvation:	-56.2053
Coulombic:	-13.3139

Bond Count [?]

All:	42
Single:	30
Double:	12
Rotors:	11
Chiral:	1
Rigid Segments:	9

Chemical Properties

Molecular Weight:	526.666
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	6.01
LogP (Chemaxon):	2.7

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value