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Chemical ID: 6843380

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

Chemical ID:

6843380

Name [?]:

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

SMILES [?]:

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

InChi [?]:

InChI=1/C23H25N3O5/c1-15-5-7-17(8-6-15)21(27)19-20(16-9-11-18(12-10-16)26(30)31)25(23(29)22(19)28)14-4-13-24(2)3/h5-12,20,28H,4,13-14H2,1-3H3/p+1

InChi Info:

AuxInfo=1/1/N:1,29,30,26,3,7,4,6,17,21,18,20,27,25,2,16,5,19,10,15,8,11,12,28,14,22,9,31,13,23,24/E:(2,3)(5,6)(7,8)(9,10)(11,12)(30,31)/CRV:26.5/rA:31cCCCCCCCCOCCCONCCCCCCCN+OO-CCCN+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;s28;s28;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₆N₃O₅₊
All Atoms:	57
Heavy Atoms:	31
Chiral Atoms:	1

ZAP Information [?]

Total:	-27.1301
Area:	675.637
Solvation:	-44.021
Coulombic:	-21.7079

Bond Count [?]

All:	33
Single:	23
Double:	10
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	424.47
H-Bond Donors:	2
H-Bond Acceptors:	8
XLogP:	3.62
LogP (Chemaxon):	-0.22

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