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Chemical ID: 5715267

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

Chemical ID:

5715267

Name [?]:

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

SMILES [?]:

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

InChi [?]:

InChI=1/C22H23N3O5/c1-14-4-6-16(7-5-14)20(26)18-19(15-8-10-17(11-9-15)25(29)30)24(13-12-23(2)3)22(28)21(18)27/h4-11,19,26H,12-13H2,1-3H3

InChi Info:

AuxInfo=1/1/N:1,19,20,3,7,4,6,22,26,23,25,17,16,2,21,5,24,9,10,8,14,12,18,11,27,30,15,13,28,29/E:(2,3)(4,5)(6,7)(8,9)(10,11)(29,30)/CRV:25.5/rA:30cCCCCCCCCCCNCOCOCCN+CCCCCCCCNOOO-/rB:s1;s2;d3;s4;d5;d2s6;s5;w8;s9;s10;s11;d12;s9s12;d14;s11;s16;s17;s18;s18;s10;s21;d22;s23;d24;d21s25;s24;d27;d27;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₃N₃O₅
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	1

ZAP Information [?]

Total:	-47.0214
Area:	598.95
Solvation:	-61.9951
Coulombic:	-13.9696

Bond Count [?]

All:	32
Single:	21
Double:	11
Rotors:	6
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	409.435
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	2.74
LogP (Chemaxon):	-0.41

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

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value