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Chemical ID: 5659421

C[NH+](C)CCN1C(C(=C(c2ccc(c(c2)OC)OC)[O-])C(=O)C1=O)c3ccc(cc3)Cl

Chemical ID:

5659421

Name [?]:

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

SMILES [?]:

C[NH+](C)CCN1C(C(=C(c2ccc(c(c2)OC)OC)[O-])C(=O)C1=O)c3ccc(cc3)Cl

InChi [?]:

InChI=1/C23H25ClN2O5/c1-25(2)11-12-26-20(14-5-8-16(24)9-6-14)19(22(28)23(26)29)21(27)15-7-10-17(30-3)18(13-15)31-4/h5-10,13,20,27H,11-12H2,1-4H3

InChi Info:

AuxInfo=1/1/N:1,3,19,17,26,30,11,27,29,12,4,5,15,25,10,28,13,14,8,7,9,21,23,31,2,6,20,22,24,18,16/E:(1,2)(5,6)(8,9)/rA:31cCN+CCCNCCCCCCCCCOCOCO-COCOCCCCCCCl/rB:s1;s2;s2;s4;s5;s6;s7;w8;s9;s10;d11;s12;d13;d10s14;s14;s16;s13;s18;s9;s8;d21;s6s21;d23;s7;s25;d26;s27;d28;d25s29;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₅ClN₂O₅
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	1

ZAP Information [?]

Total:	-41.6703
Area:	634.745
Solvation:	-57.5389
Coulombic:	-19.1983

Bond Count [?]

All:	33
Single:	24
Double:	9
Rotors:	7
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	444.908
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	2.59
LogP (Chemaxon):	-0.93

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