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Chemical ID: 7137988

Cc1cc(ccc1OCC(C)C)C(=O)C2=C(C(=O)N(C2c3ccccc3OC)CCC[NH+](C)C)O

Chemical ID:

7137988

Name [?]:

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

SMILES [?]:

Cc1cc(ccc1OCC(C)C)C(=O)C2=C(C(=O)N(C2c3ccccc3OC)CCC[NH+](C)C)O

InChi [?]:

InChI=1/C28H36N2O5/c1-18(2)17-35-22-13-12-20(16-19(22)3)26(31)24-25(21-10-7-8-11-23(21)34-6)30(28(33)27(24)32)15-9-14-29(4)5/h7-8,10-13,16,18,25,32H,9,14-15,17H2,1-6H3/p+1

InChi Info:

AuxInfo=1/1/N:11,12,1,33,34,28,23,24,30,22,25,5,6,31,29,3,9,10,2,4,21,7,26,15,20,13,16,17,32,19,14,35,18,27,8/E:(1,2)(4,5)/rA:35cCCCCCCCOCCCCCOCCCONCCCCCCCOCCCCN+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;s26;s27;s19;s29;s30;s31;s32;s32;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₃₇N₂O₅₊
All Atoms:	72
Heavy Atoms:	35
Chiral Atoms:	1

ZAP Information [?]

Total:	-19.4695
Area:	726.18
Solvation:	-37.624
Coulombic:	-27.8621

Bond Count [?]

All:	37
Single:	28
Double:	9
Rotors:	11
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	481.604
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	4.54
LogP (Chemaxon):	0.57

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