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Chemical ID: 7137162

Cc1cc(ccc1C(=O)C2=C(C(=O)N(C2c3ccc(c(c3)OC)O)CCC[NH+](C)C)O)OCC(C)C

Chemical ID:

7137162

Name [?]:

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

SMILES [?]:

Cc1cc(ccc1C(=O)C2=C(C(=O)N(C2c3ccc(c(c3)OC)O)CCC[NH+](C)C)O)OCC(C)C

InChi [?]:

InChI=1/C28H36N2O6/c1-17(2)16-36-20-9-10-21(18(3)14-20)26(32)24-25(19-8-11-22(31)23(15-19)35-6)30(28(34)27(24)33)13-7-12-29(4)5/h8-11,14-15,17,25,31,33H,7,12-13,16H2,1-6H3/p+1

InChi Info:

AuxInfo=1/1/N:35,36,1,29,30,23,26,17,5,6,18,27,25,3,21,33,34,2,16,4,7,19,20,10,15,8,11,12,28,14,24,9,31,13,22,32/E:(1,2)(4,5)/rA:36cCCCCCCCCOCCCONCCCCCCCOCOCCCN+CCOOCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;d10;s11;d12;s12;s10s14;s15;s16;d17;s18;d19;d16s20;s20;s22;s19;s14;s25;s26;s27;s28;s28;s11;s4;s32;s33;s34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₃₇N₂O₆₊
All Atoms:	73
Heavy Atoms:	36
Chiral Atoms:	1

ZAP Information [?]

Total:	-20.3088
Area:	743.332
Solvation:	-38.8921
Coulombic:	-43.4897

Bond Count [?]

All:	38
Single:	29
Double:	9
Rotors:	11
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	497.603
H-Bond Donors:	3
H-Bond Acceptors:	8
XLogP:	4.35
LogP (Chemaxon):	0.27

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