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Chemical ID: 7137428

Cc1cc(ccc1OC)C(=O)C2=C(C(=O)N(C2c3cccnc3)CCC[NH+](C)C)O

Chemical ID:

7137428

Name [?]:

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

SMILES [?]:

Cc1cc(ccc1OC)C(=O)C2=C(C(=O)N(C2c3cccnc3)CCC[NH+](C)C)O

InChi [?]:

InChI=1/C23H27N3O4/c1-15-13-16(8-9-18(15)30-4)21(27)19-20(17-7-5-10-24-14-17)26(23(29)22(19)28)12-6-11-25(2)3/h5,7-10,13-14,20,28H,6,11-12H2,1-4H3/p+1

InChi Info:

AuxInfo=1/1/N:1,28,29,9,20,25,19,5,6,21,26,24,3,23,2,4,18,7,12,17,10,13,14,22,27,16,11,30,15,8/E:(2,3)/rA:30cCCCCCCCOCCOCCCONCCCCCNCCCCN+CCO/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s4;d10;s10;d12;s13;d14;s14;s12s16;s17;s18;d19;s20;d21;d18s22;s16;s24;s25;s26;s27;s27;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₈N₃O₄₊
All Atoms:	58
Heavy Atoms:	30
Chiral Atoms:	1

ZAP Information [?]

Total:	-21.5949
Area:	641.248
Solvation:	-37.6261
Coulombic:	-22.8514

Bond Count [?]

All:	32
Single:	23
Double:	9
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	410.486
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	2.3
LogP (Chemaxon):	-1.71

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