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Chemical ID: 5702990

CC[NH+](CC)CCCN1C(C(=C(c2ccccc2)[O-])C(=O)C1=O)c3cc(ccc3OC)OC

Chemical ID:

5702990

Name [?]:

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

SMILES [?]:

CC[NH+](CC)CCCN1C(C(=C(c2ccccc2)[O-])C(=O)C1=O)c3cc(ccc3OC)OC

InChi [?]:

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

InChi Info:

AuxInfo=1/1/N:1,5,33,31,2,4,16,15,17,7,14,18,27,28,6,8,25,13,26,24,29,11,10,12,20,22,3,9,19,21,23,32,30/E:(1,2)(5,6)(8,9)(11,12)/rA:33cCCN+CCCCCNCCCCCCCCCO-COCOCCCCCCOCOC/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;s10;w11;s12;s13;d14;s15;d16;d13s17;s12;s11;d20;s9s20;d22;s10;s24;d25;s26;d27;d24s28;s29;s30;s26;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	-42.4569
Area:	651.861
Solvation:	-58.7535
Coulombic:	-16.1076

Bond Count [?]

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

Chemical Properties

Molecular Weight:	452.543
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	3.44
LogP (Chemaxon):	-1.33

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