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Chemical ID: 5703496

CCOc1ccc(cc1OCC)C2C(=C(c3ccccc3)[O-])C(=O)C(=O)N2CCC[NH+](C)C

Chemical ID:

5703496

Name [?]:

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

SMILES [?]:

CCOc1ccc(cc1OCC)C2C(=C(c3ccccc3)[O-])C(=O)C(=O)N2CCC[NH+](C)C

InChi [?]:

InChI=1/C26H32N2O5/c1-5-32-20-14-13-19(17-21(20)33-6-2)23-22(24(29)18-11-8-7-9-12-18)25(30)26(31)28(23)16-10-15-27(3)4/h7-9,11-14,17,23,29H,5-6,10,15-16H2,1-4H3

InChi Info:

AuxInfo=1/1/N:1,12,32,33,2,11,19,18,20,29,17,21,6,5,30,28,8,16,7,4,9,14,13,15,23,25,31,27,22,24,26,3,10/E:(3,4)(8,9)(11,12)/rA:33cCCOCCCCCCOCCCCCCCCCCCO-COCONCCCN+CC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;s7;s13;w14;s15;s16;d17;s18;d19;d16s20;s15;s14;d23;s23;d25;s13s25;s27;s28;s29;s30;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₃₂N₂O₅
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	-44.2256
Area:	696.205
Solvation:	-61.6307
Coulombic:	-15.5567

Bond Count [?]

All:	35
Single:	26
Double:	9
Rotors:	10
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	452.543
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	3.17
LogP (Chemaxon):	-1.13

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value