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Chemical ID: 5702721

Cc1cc(ccc1OC)C(=C2C(N(C(=O)C2=O)CCC[NH+](C)C)c3ccc(c(c3)OC)OC)[O-]

Chemical ID:

5702721

Name [?]:

[2-(3,4-dimethoxyphenyl)-1-(3-dimethylammoniopropyl)-4,5-dioxo-pyrrolidin-3-ylidene]-(4-methoxy-3-methyl-phenyl)-methanolate

SMILES [?]:

Cc1cc(ccc1OC)C(=C2C(N(C(=O)C2=O)CCC[NH+](C)C)c3ccc(c(c3)OC)OC)[O-]

InChi [?]:

InChI=1/C26H32N2O6/c1-16-14-18(9-10-19(16)32-4)24(29)22-23(17-8-11-20(33-5)21(15-17)34-6)28(26(31)25(22)30)13-7-12-27(2)3/h8-11,14-15,23,29H,7,12-13H2,1-6H3

InChi Info:

AuxInfo=1/1/N:1,22,23,9,33,31,19,25,5,6,26,20,18,3,29,2,24,4,7,27,28,11,12,10,16,14,21,13,34,17,15,8,32,30/E:(2,3)/rA:34cCCCCCCCOCCCCNCOCOCCCN+CCCCCCCCOCOCO-/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s4;w10;s11;s12;s13;d14;s11s14;d16;s13;s18;s19;s20;s21;s21;s12;s24;d25;s26;d27;d24s28;s28;s30;s27;s32;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₃₂N₂O₆
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	1

ZAP Information [?]

Total:	-45.0827
Area:	649.515
Solvation:	-61.3205
Coulombic:	-22.9742

Bond Count [?]

All:	36
Single:	27
Double:	9
Rotors:	9
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	468.542
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	2.47
LogP (Chemaxon):	-1.47

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