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Chemical ID: 7452394

C[NH+](C)CCN1C(C(=C(c2cccc(c2)OC)[O-])C(=O)C1=O)c3cccc(c3OC)OC

Chemical ID:

7452394

Name [?]:

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

SMILES [?]:

C[NH+](C)CCN1C(C(=C(c2cccc(c2)OC)[O-])C(=O)C1=O)c3cccc(c3OC)OC

InChi [?]:

InChI=1/C24H28N2O6/c1-25(2)12-13-26-20(17-10-7-11-18(31-4)23(17)32-5)19(22(28)24(26)29)21(27)15-8-6-9-16(14-15)30-3/h6-11,14,20,27H,12-13H2,1-5H3

InChi Info:

AuxInfo=1/1/N:1,3,17,32,30,12,25,11,13,24,26,4,5,15,10,14,23,27,8,7,9,19,28,21,2,6,18,20,22,16,31,29/E:(1,2)/rA:32cCN+CCCNCCCCCCCCCOCO-COCOCCCCCCOCOC/rB:s1;s2;s2;s4;s5;s6;s7;w8;s9;s10;d11;s12;d13;d10s14;s14;s16;s9;s8;d19;s6s19;d21;s7;s23;d24;s25;d26;d23s27;s28;s29;s27;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₈N₂O₆
All Atoms:	60
Heavy Atoms:	32
Chiral Atoms:	1

ZAP Information [?]

Total:	-38.6975
Area:	609.639
Solvation:	-53.9384
Coulombic:	-30.6766

Bond Count [?]

All:	34
Single:	25
Double:	9
Rotors:	8
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	440.489
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	1.89
LogP (Chemaxon):	-1.72

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