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Chemical ID: 7155696

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

Chemical ID:

7155696

Name [?]:

2-[4-hydroxy-3-(4-methylbenzoyl)-2-(4-nitrophenyl)-5-oxo-2H-pyrrol-1-yl]ethyl-dimethyl-ammonium

SMILES [?]:

Cc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)[N+](=O)[O-])CC[NH+](C)C)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/h4-11,19,27H,12-13H2,1-3H3/p+1

InChi Info:

AuxInfo=1/1/N:1,28,29,3,7,4,6,17,21,18,20,26,25,2,16,5,19,10,15,8,11,12,27,14,22,9,30,13,23,24/E:(2,3)(4,5)(6,7)(8,9)(10,11)(29,30)/CRV:25.5/rA:30cCCCCCCCCOCCCONCCCCCCCN+OO-CCN+CCO/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;s27;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₄N₃O₅₊
All Atoms:	54
Heavy Atoms:	30
Chiral Atoms:	1

ZAP Information [?]

Total:	-29.0513
Area:	630.97
Solvation:	-44.8256
Coulombic:	-19.9687

Bond Count [?]

All:	32
Single:	22
Double:	10
Rotors:	7
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	410.443
H-Bond Donors:	2
H-Bond Acceptors:	8
XLogP:	3.26
LogP (Chemaxon):	0.08

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