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Chemical ID: 7153341

Cc1ccc(c(c1)C(=O)C2=C(C(=O)N(C2c3cccc(c3)[N+](=O)[O-])CC[NH+]4CCOCC4)O)C

Chemical ID:

7153341

Name [?]:

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

SMILES [?]:

Cc1ccc(c(c1)C(=O)C2=C(C(=O)N(C2c3cccc(c3)[N+](=O)[O-])CC[NH+]4CCOCC4)O)C

InChi [?]:

InChI=1/C25H27N3O6/c1-16-6-7-17(2)20(14-16)23(29)21-22(18-4-3-5-19(15-18)28(32)33)27(25(31)24(21)30)9-8-26-10-12-34-13-11-26/h3-7,14-15,22,30H,8-13H2,1-2H3/p+1

InChi Info:

AuxInfo=1/1/N:1,34,18,17,19,3,4,26,25,28,32,29,31,7,21,2,5,16,20,6,10,15,8,11,12,27,14,22,9,33,13,23,24,30/E:(10,11)(12,13)(32,33)/CRV:28.5/rA:34cCCCCCCCCOCCCONCCCCCCCN+OO-CCN+CCOCCOC/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s8;d10;s11;d12;s12;s10s14;s15;s16;d17;s18;d19;d16s20;s20;d22;s22;s14;s25;s26;s27;s28;s29;s30;s27s31;s11;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₈N₃O₆₊
All Atoms:	62
Heavy Atoms:	34
Chiral Atoms:	1

ZAP Information [?]

Total:	-29.7958
Area:	634.384
Solvation:	-45.6554
Coulombic:	-25.1765

Bond Count [?]

All:	37
Single:	27
Double:	10
Rotors:	7
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	466.506
H-Bond Donors:	2
H-Bond Acceptors:	9
XLogP:	3.29
LogP (Chemaxon):	1.26

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