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Chemical ID: 5686641

Cc1ccc(cc1)C(=C2C(N(C(=O)C2=O)CC[NH+]3CCOCC3)c4ccc(cc4)N(=O)=O)[O-]

Chemical ID:

5686641

Name [?]:

[2-(4-nitrophenyl)-1-[2-(1-oxa-4-azoniacyclohex-4-yl)ethyl]-4,5-dioxo-pyrrolidin-3-ylidene]-(p-tolyl)methanolate

SMILES [?]:

Cc1ccc(cc1)C(=C2C(N(C(=O)C2=O)CC[NH+]3CCOCC3)c4ccc(cc4)N(=O)=O)[O-]

InChi [?]:

InChI=1/C24H25N3O6/c1-16-2-4-18(5-3-16)22(28)20-21(17-6-8-19(9-7-17)27(31)32)26(24(30)23(20)29)11-10-25-12-14-33-15-13-25/h2-9,21,28H,10-15H2,1H3

InChi Info:

AuxInfo=1/1/N:1,3,7,4,6,25,29,26,28,17,16,19,23,20,22,2,24,5,27,9,10,8,14,12,18,11,30,33,15,13,31,32,21/E:(2,3)(4,5)(6,7)(8,9)(12,13)(14,15)(31,32)/CRV:27.5/rA:33cCCCCCCCCCCNCOCOCCN+CCOCCCCCCCCNOOO-/rB:s1;s2;d3;s4;d5;d2s6;s5;w8;s9;s10;s11;d12;s9s12;d14;s11;s16;s17;s18;s19;s20;s21;s18s22;s10;s24;d25;s26;d27;d24s28;s27;d30;d30;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₅N₃O₆
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	-47.0548
Area:	641.276
Solvation:	-63.0867
Coulombic:	-19.4946

Bond Count [?]

All:	36
Single:	25
Double:	11
Rotors:	6
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	451.472
H-Bond Donors:	1
H-Bond Acceptors:	9
XLogP:	2.34
LogP (Chemaxon):	0.58

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value