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Chemical ID: 5651738

COc1ccc(cc1OC)C(=C2C(N(C(=O)C2=O)CC[NH+]3CCOCC3)c4cccc(c4)Cl)[O-]

Chemical ID:

5651738

Name [?]:

[2-(3-chlorophenyl)-1-[2-(1-oxa-4-azoniacyclohex-4-yl)ethyl]-4,5-dioxo-pyrrolidin-3-ylidene]-(3,4-dimethoxyphenyl)-methanolate

SMILES [?]:

COc1ccc(cc1OC)C(=C2C(N(C(=O)C2=O)CC[NH+]3CCOCC3)c4cccc(c4)Cl)[O-]

InChi [?]:

InChI=1/C25H27ClN2O6/c1-32-19-7-6-17(15-20(19)33-2)23(29)21-22(16-4-3-5-18(26)14-16)28(25(31)24(21)30)9-8-27-10-12-34-13-11-27/h3-7,14-15,22,29H,8-13H2,1-2H3

InChi Info:

AuxInfo=1/1/N:1,10,29,28,30,5,4,20,19,22,26,23,25,32,7,27,6,31,3,8,12,13,11,17,15,33,21,14,34,18,16,2,9,24/E:(10,11)(12,13)/rA:34cCOCCCCCCOCCCCNCOCOCCN+CCOCCCCCCCCClO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;w11;s12;s13;s14;d15;s12s15;d17;s14;s19;s20;s21;s22;s23;s24;s21s25;s13;s27;d28;s29;d30;d27s31;s31;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₇ClN₂O₆
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	1

ZAP Information [?]

Total:	-42.2912
Area:	657.732
Solvation:	-58.7345
Coulombic:	-24.5843

Bond Count [?]

All:	37
Single:	28
Double:	9
Rotors:	7
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	486.944
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	2.19
LogP (Chemaxon):	0.0

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value