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Chemical ID: 5694226

Cc1ccc(cc1)C(=C2C(N(C(=O)C2=O)CCC[NH+](C)C)c3cccc(c3)N(=O)=O)[O-]

Chemical ID:

5694226

Name [?]:

[1-(3-dimethylammoniopropyl)-2-(3-nitrophenyl)-4,5-dioxo-pyrrolidin-3-ylidene]-(p-tolyl)methanolate

SMILES [?]:

Cc1ccc(cc1)C(=C2C(N(C(=O)C2=O)CCC[NH+](C)C)c3cccc(c3)N(=O)=O)[O-]

InChi [?]:

InChI=1/C23H25N3O5/c1-15-8-10-16(11-9-15)21(27)19-20(17-6-4-7-18(14-17)26(30)31)25(23(29)22(19)28)13-5-12-24(2)3/h4,6-11,14,20,27H,5,12-13H2,1-3H3

InChi Info:

AuxInfo=1/1/N:1,20,21,24,17,23,25,3,7,4,6,18,16,27,2,5,22,26,9,10,8,14,12,19,11,28,31,15,13,29,30/E:(2,3)(8,9)(10,11)(30,31)/CRV:26.5/rA:31cCCCCCCCCCCNCOCOCCCN+CCCCCCCCNOOO-/rB:s1;s2;d3;s4;d5;d2s6;s5;w8;s9;s10;s11;d12;s9s12;d14;s11;s16;s17;s18;s19;s19;s10;s22;d23;s24;d25;d22s26;s26;d28;d28;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₅N₃O₅
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	1

ZAP Information [?]

Total:	-48.5572
Area:	604.535
Solvation:	-63.6706
Coulombic:	-12.6872

Bond Count [?]

All:	33
Single:	22
Double:	11
Rotors:	7
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	423.462
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	3.1
LogP (Chemaxon):	-0.9

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