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Chemical ID: 7155975

Cc1cc(ccc1OC)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)[N+](=O)[O-])CCC[NH+](C)C)O

Chemical ID:

7155975

Name [?]:

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

SMILES [?]:

Cc1cc(ccc1OC)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)[N+](=O)[O-])CCC[NH+](C)C)O

InChi [?]:

InChI=1/C24H27N3O6/c1-15-14-17(8-11-19(15)33-4)22(28)20-21(16-6-9-18(10-7-16)27(31)32)26(24(30)23(20)29)13-5-12-25(2)3/h6-11,14,21,29H,5,12-13H2,1-4H3/p+1

InChi Info:

AuxInfo=1/1/N:1,31,32,9,28,19,23,5,20,22,6,29,27,3,2,18,4,21,7,12,17,10,13,14,30,16,24,11,33,15,25,26,8/E:(2,3)(6,7)(9,10)(31,32)/CRV:27.5/rA:33cCCCCCCCOCCOCCCONCCCCCCCN+OO-CCCN+CCO/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s4;d10;s10;d12;s13;d14;s14;s12s16;s17;s18;d19;s20;d21;d18s22;s21;d24;s24;s16;s27;s28;s29;s30;s30;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₈N₃O₆₊
All Atoms:	61
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	-28.4867
Area:	694.022
Solvation:	-45.8373
Coulombic:	-27.1959

Bond Count [?]

All:	35
Single:	25
Double:	10
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	454.496
H-Bond Donors:	2
H-Bond Acceptors:	9
XLogP:	3.32
LogP (Chemaxon):	-0.48

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