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Chemical ID: 5704880

CCOc1ccc(cc1OC)C2C(=C(c3ccc(c(c3)C)OC)[O-])C(=O)C(=O)N2CCC[NH+](C)C

Chemical ID:

5704880

Name [?]:

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

SMILES [?]:

CCOc1ccc(cc1OC)C2C(=C(c3ccc(c(c3)C)OC)[O-])C(=O)C(=O)N2CCC[NH+](C)C

InChi [?]:

InChI=1/C27H34N2O6/c1-7-35-21-12-9-18(16-22(21)34-6)24-23(25(30)19-10-11-20(33-5)17(2)15-19)26(31)27(32)29(24)14-8-13-28(3)4/h9-12,15-16,24,30H,7-8,13-14H2,1-6H3

InChi Info:

AuxInfo=1/1/N:1,21,34,35,23,11,2,31,6,16,17,5,32,30,20,8,19,7,15,18,4,9,13,12,14,25,27,33,29,24,26,28,22,10,3/E:(3,4)/rA:35cCCOCCCCCCOCCCCCCCCCCCOCO-COCONCCCN+CC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s7;s12;w13;s14;s15;d16;s17;d18;d15s19;s19;s18;s22;s14;s13;d25;s25;d27;s12s27;s29;s30;s31;s32;s33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₃₄N₂O₆
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	1

ZAP Information [?]

Total:	-44.5691
Area:	722.801
Solvation:	-62.6392
Coulombic:	-21.8763

Bond Count [?]

All:	37
Single:	28
Double:	9
Rotors:	10
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	482.569
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	2.89
LogP (Chemaxon):	-1.15

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