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Chemical ID: 5664928

CCOc1ccc(cc1)C2C(=C(c3ccc(cc3C)OC)[O-])C(=O)C(=O)N2CCC[NH+](C)C

Chemical ID:

5664928

Name [?]:

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

SMILES [?]:

CCOc1ccc(cc1)C2C(=C(c3ccc(cc3C)OC)[O-])C(=O)C(=O)N2CCC[NH+](C)C

InChi [?]:

InChI=1/C26H32N2O5/c1-6-33-19-10-8-18(9-11-19)23-22(24(29)21-13-12-20(32-5)16-17(21)2)25(30)26(31)28(23)15-7-14-27(3)4/h8-13,16,23,29H,6-7,14-15H2,1-5H3

InChi Info:

AuxInfo=1/1/N:1,19,32,33,21,2,29,6,8,5,9,15,14,30,28,17,18,7,4,16,13,11,10,12,23,25,31,27,22,24,26,20,3/E:(3,4)(8,9)(10,11)/rA:33cCCOCCCCCCCCCCCCCCCCOCO-COCONCCCN+CC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;w11;s12;s13;d14;s15;d16;d13s17;s18;s16;s20;s12;s11;d23;s23;d25;s10s25;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:	-42.9522
Area:	684.629
Solvation:	-60.068
Coulombic:	-15.196

Bond Count [?]

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

Chemical Properties

Molecular Weight:	452.543
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	3.46
LogP (Chemaxon):	-0.79

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

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

Chemical Mix	Source	External ID	Descriptor	Value