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Chemical ID: 7137386

Cc1cc(ccc1OC)C(=O)C2=C(C(=O)N(C2c3ccc(c(c3)OC)OC)CCC[NH+](C)C)O

Chemical ID:

7137386

Name [?]:

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

SMILES [?]:

Cc1cc(ccc1OC)C(=O)C2=C(C(=O)N(C2c3ccc(c(c3)OC)OC)CCC[NH+](C)C)O

InChi [?]:

InChI=1/C26H32N2O6/c1-16-14-18(9-10-19(16)32-4)24(29)22-23(17-8-11-20(33-5)21(15-17)34-6)28(26(31)25(22)30)13-7-12-27(2)3/h8-11,14-15,23,30H,7,12-13H2,1-6H3/p+1

InChi Info:

AuxInfo=1/1/N:1,32,33,9,27,25,29,19,5,6,20,30,28,3,23,2,18,4,7,21,22,12,17,10,13,14,31,16,11,34,15,8,26,24/E:(2,3)/rA:34cCCCCCCCOCCOCCCONCCCCCCCOCOCCCCN+CCO/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s4;d10;s10;d12;s13;d14;s14;s12s16;s17;s18;d19;s20;d21;d18s22;s22;s24;s21;s26;s16;s28;s29;s30;s31;s31;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₃₃N₂O₆₊
All Atoms:	67
Heavy Atoms:	34
Chiral Atoms:	1

ZAP Information [?]

Total:	-24.4453
Area:	696.369
Solvation:	-41.8546
Coulombic:	-30.95

Bond Count [?]

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

Chemical Properties

Molecular Weight:	469.55
H-Bond Donors:	2
H-Bond Acceptors:	8
XLogP:	3.11
LogP (Chemaxon):	-0.9

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