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Chemical ID: 7138025

Cc1cc(ccc1OCC(C)C)C(=O)C2=C(C(=O)N(C2c3cccnc3)CCC[NH+](C)C)O

Chemical ID:

7138025

Name [?]:

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

SMILES [?]:

Cc1cc(ccc1OCC(C)C)C(=O)C2=C(C(=O)N(C2c3cccnc3)CCC[NH+](C)C)O

InChi [?]:

InChI=1/C26H33N3O4/c1-17(2)16-33-21-10-9-19(14-18(21)3)24(30)22-23(20-8-6-11-27-15-20)29(26(32)25(22)31)13-7-12-28(4)5/h6,8-11,14-15,17,23,31H,7,12-13,16H2,1-5H3/p+1

InChi Info:

AuxInfo=1/1/N:11,12,1,31,32,23,28,22,5,6,24,29,27,3,26,9,10,2,4,21,7,15,20,13,16,17,25,30,19,14,33,18,8/E:(1,2)(4,5)/rA:33cCCCCCCCOCCCCCOCCCONCCCCCNCCCCN+CCO/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;s10;s10;s4;d13;s13;d15;s16;d17;s17;s15s19;s20;s21;d22;s23;d24;d21s25;s19;s27;s28;s29;s30;s30;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₃₄N₃O₄₊
All Atoms:	67
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	-19.5258
Area:	714.599
Solvation:	-37.3908
Coulombic:	-23.9357

Bond Count [?]

All:	35
Single:	26
Double:	9
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	452.566
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	3.38
LogP (Chemaxon):	-0.51

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