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Chemical ID: 5668464

C[NH+](C)CCCN1C(C(=C(c2ccccc2)[O-])C(=O)C1=O)c3ccc(cc3)N(=O)=O

Chemical ID:

5668464

Name [?]:

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

SMILES [?]:

C[NH+](C)CCCN1C(C(=C(c2ccccc2)[O-])C(=O)C1=O)c3ccc(cc3)N(=O)=O

InChi [?]:

InChI=1/C22H23N3O5/c1-23(2)13-6-14-24-19(15-9-11-17(12-10-15)25(29)30)18(21(27)22(24)28)20(26)16-7-4-3-5-8-16/h3-5,7-12,19,26H,6,13-14H2,1-2H3

InChi Info:

AuxInfo=1/1/N:1,3,14,13,15,5,12,16,23,27,24,26,4,6,22,11,25,9,8,10,18,20,2,7,28,17,19,21,29,30/E:(1,2)(4,5)(7,8)(9,10)(11,12)(29,30)/CRV:25.5/rA:30cCN+CCCCNCCCCCCCCCO-COCOCCCCCCNOO/rB:s1;s2;s2;s4;s5;s6;s7;s8;w9;s10;s11;d12;s13;d14;d11s15;s10;s9;d18;s7s18;d20;s8;s22;d23;s24;d25;d22s26;s25;d28;d28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	-48.1021
Area:	607.267
Solvation:	-63.2838
Coulombic:	-13.8278

Bond Count [?]

All:	32
Single:	21
Double:	11
Rotors:	7
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	409.435
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	2.66
LogP (Chemaxon):	-1.46

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