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Chemical ID: 5679454

CC[NH+](CC)CCN1C(C(=C(c2ccccc2)[O-])C(=O)C1=O)c3ccc(cc3)Cl

Chemical ID:

5679454

Name [?]:

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

SMILES [?]:

CC[NH+](CC)CCN1C(C(=C(c2ccccc2)[O-])C(=O)C1=O)c3ccc(cc3)Cl

InChi [?]:

InChI=1/C23H25ClN2O3/c1-3-25(4-2)14-15-26-20(16-10-12-18(24)13-11-16)19(22(28)23(26)29)21(27)17-8-6-5-7-9-17/h5-13,20,27H,3-4,14-15H2,1-2H3

InChi Info:

AuxInfo=1/1/N:1,5,2,4,15,14,16,13,17,24,28,25,27,6,7,23,12,26,10,9,11,19,21,29,3,8,18,20,22/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)/rA:29cCCN+CCCCNCCCCCCCCCO-COCOCCCCCCCl/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;w10;s11;s12;d13;s14;d15;d12s16;s11;s10;d19;s8s19;d21;s9;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₅ClN₂O₃
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	1

ZAP Information [?]

Total:	-38.9378
Area:	590.614
Solvation:	-53.7031
Coulombic:	-5.58889

Bond Count [?]

All:	31
Single:	22
Double:	9
Rotors:	7
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	412.909
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	3.88
LogP (Chemaxon):	0.14

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