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Chemical ID: 6843382

Cc1ccc(cc1)C(=O)C2C(N(C(=O)C2=O)CCC[NH+](C)C)c3ccc(cc3)[N+](=O)[O-]

Chemical ID:

6843382

Name [?]:

dimethyl-[3-[3-(4-methylbenzoyl)-2-(4-nitrophenyl)-4,5-dioxo-pyrrolidin-1-yl]propyl]ammonium

SMILES [?]:

Cc1ccc(cc1)C(=O)C2C(N(C(=O)C2=O)CCC[NH+](C)C)c3ccc(cc3)[N+](=O)[O-]

InChi [?]:

InChI=1/C23H25N3O5/c1-15-5-7-17(8-6-15)21(27)19-20(16-9-11-18(12-10-16)26(30)31)25(23(29)22(19)28)14-4-13-24(2)3/h5-12,19-20H,4,13-14H2,1-3H3/p+1

InChi Info:

AuxInfo=1/1/N:1,21,22,18,3,7,4,6,24,28,25,27,19,17,2,23,5,26,10,11,8,15,13,20,12,29,9,16,14,30,31/E:(2,3)(5,6)(7,8)(9,10)(11,12)(30,31)/CRV:26.5/rA:31cCCCCCCCCOCCNCOCOCCCN+CCCCCCCCN+OO-/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;s10;s11;s12;d13;s10s13;d15;s12;s17;s18;s19;s20;s20;s11;s23;d24;s25;d26;d23s27;s26;d29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₆N₃O₅₊
All Atoms:	57
Heavy Atoms:	31
Chiral Atoms:	2

ZAP Information [?]

Total:	-25.9283
Area:	676.971
Solvation:	-42.8526
Coulombic:	-14.1065

Bond Count [?]

All:	33
Single:	23
Double:	10
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	424.47
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	2.42
LogP (Chemaxon):	3.03

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