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Chemical ID: 7137982

Cc1cc(ccc1OCC(C)C)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)O)CCC[NH+](C)C)O

Chemical ID:

7137982

Name [?]:

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

SMILES [?]:

Cc1cc(ccc1OCC(C)C)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)O)CCC[NH+](C)C)O

InChi [?]:

InChI=1/C27H34N2O5/c1-17(2)16-34-22-12-9-20(15-18(22)3)25(31)23-24(19-7-10-21(30)11-8-19)29(27(33)26(23)32)14-6-13-28(4)5/h7-12,15,17,24,30,32H,6,13-14,16H2,1-5H3/p+1

InChi Info:

AuxInfo=1/1/N:11,12,1,32,33,29,22,26,5,23,25,6,30,28,3,9,10,2,21,4,24,7,15,20,13,16,17,31,19,27,14,34,18,8/E:(1,2)(4,5)(7,8)(10,11)/rA:34cCCCCCCCOCCCCCOCCCONCCCCCCCOCCCN+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;s24;s19;s28;s29;s30;s31;s31;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₃₅N₂O₅₊
All Atoms:	69
Heavy Atoms:	34
Chiral Atoms:	1

ZAP Information [?]

Total:	-19.5403
Area:	733.708
Solvation:	-37.883
Coulombic:	-36.1074

Bond Count [?]

All:	36
Single:	27
Double:	9
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	467.577
H-Bond Donors:	3
H-Bond Acceptors:	7
XLogP:	4.22
LogP (Chemaxon):	0.53

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