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Chemical ID: 5667231

Cc1cc(ccc1OC)C(=C2C(N(C(=O)C2=O)CC[NH+](C)C)c3cccc(c3)N(=O)=O)[O-]

Chemical ID:

5667231

Name [?]:

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

SMILES [?]:

Cc1cc(ccc1OC)C(=C2C(N(C(=O)C2=O)CC[NH+](C)C)c3cccc(c3)N(=O)=O)[O-]

InChi [?]:

InChI=1/C23H25N3O6/c1-14-12-16(8-9-18(14)32-4)21(27)19-20(15-6-5-7-17(13-15)26(30)31)25(11-10-24(2)3)23(29)22(19)28/h5-9,12-13,20,27H,10-11H2,1-4H3

InChi Info:

AuxInfo=1/1/N:1,21,22,9,25,24,26,5,6,19,18,3,28,2,23,4,27,7,11,12,10,16,14,20,13,29,32,17,15,30,31,8/E:(2,3)(30,31)/CRV:26.5/rA:32cCCCCCCCOCCCCNCOCOCCN+CCCCCCCCNOOO-/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s4;w10;s11;s12;s13;d14;s11s14;d16;s13;s18;s19;s20;s20;s12;s23;d24;s25;d26;d23s27;s27;d29;d29;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₅N₃O₆
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	1

ZAP Information [?]

Total:	-48.3365
Area:	605.237
Solvation:	-63.4675
Coulombic:	-19.5205

Bond Count [?]

All:	34
Single:	23
Double:	11
Rotors:	7
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	439.461
H-Bond Donors:	1
H-Bond Acceptors:	9
XLogP:	2.44
LogP (Chemaxon):	-0.65

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