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Chemical ID: 7155161

Cc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)[N+](=O)[O-])CC[NH+]4CCOCC4)O

Chemical ID:

7155161

Name [?]:

3-hydroxy-4-(4-methylbenzoyl)-5-(4-nitrophenyl)-1-[2-(1-oxa-4-azoniacyclohex-4-yl)ethyl]-5H-pyrrol-2-one

SMILES [?]:

Cc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)[N+](=O)[O-])CC[NH+]4CCOCC4)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/h2-9,21,29H,10-15H2,1H3/p+1

InChi Info:

AuxInfo=1/1/N:1,3,7,4,6,17,21,18,20,26,25,28,32,29,31,2,16,5,19,10,15,8,11,12,27,14,22,9,33,13,23,24,30/E:(2,3)(4,5)(6,7)(8,9)(12,13)(14,15)(31,32)/CRV:27.5/rA:33cCCCCCCCCOCCCONCCCCCCCN+OO-CCN+CCOCCO/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;d10;s11;d12;s12;s10s14;s15;s16;d17;s18;d19;d16s20;s19;d22;s22;s14;s25;s26;s27;s28;s29;s30;s27s31;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₆N₃O₆₊
All Atoms:	59
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	-29.3516
Area:	673.34
Solvation:	-46.1851
Coulombic:	-25.2457

Bond Count [?]

All:	36
Single:	26
Double:	10
Rotors:	7
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	452.48
H-Bond Donors:	2
H-Bond Acceptors:	9
XLogP:	2.86
LogP (Chemaxon):	0.75

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