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Chemical ID: 5658394

CCCOc1ccc(cc1OC)C2C(=C(c3ccc(cc3)Cl)[O-])C(=O)C(=O)N2CC[NH+](C)C

Chemical ID:

5658394

Name [?]:

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

SMILES [?]:

CCCOc1ccc(cc1OC)C2C(=C(c3ccc(cc3)Cl)[O-])C(=O)C(=O)N2CC[NH+](C)C

InChi [?]:

InChI=1/C25H29ClN2O5/c1-5-14-33-19-11-8-17(15-20(19)32-4)22-21(23(29)16-6-9-18(26)10-7-16)24(30)25(31)28(22)13-12-27(2)3/h6-11,15,22,29H,5,12-14H2,1-4H3

InChi Info:

AuxInfo=1/1/N:1,32,33,12,2,17,21,7,18,20,6,30,29,3,9,16,8,19,5,10,14,13,15,24,26,22,31,28,23,25,27,11,4/E:(2,3)(6,7)(9,10)/rA:33cCCCOCCCCCCOCCCCCCCCCCClO-COCONCCN+CC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s10;s11;s8;s13;w14;s15;s16;d17;s18;d19;d16s20;s19;s15;s14;d24;s24;d26;s13s26;s28;s29;s30;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₉ClN₂O₅
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	-41.6445
Area:	700.913
Solvation:	-59.1673
Coulombic:	-17.7955

Bond Count [?]

All:	35
Single:	26
Double:	9
Rotors:	9
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	472.961
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	3.37
LogP (Chemaxon):	-0.19

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