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Chemical ID: 7136703

Cc1cc(ccc1C(=O)C2=C(C(=O)N(C2c3ccccc3OC)CCC[NH+](C)C)O)OC

Chemical ID:

7136703

Name [?]:

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

SMILES [?]:

Cc1cc(ccc1C(=O)C2=C(C(=O)N(C2c3ccccc3OC)CCC[NH+](C)C)O)OC

InChi [?]:

InChI=1/C25H30N2O5/c1-16-15-17(31-4)11-12-18(16)23(28)21-22(19-9-6-7-10-20(19)32-5)27(25(30)24(21)29)14-8-13-26(2)3/h6-7,9-12,15,22,29H,8,13-14H2,1-5H3/p+1

InChi Info:

AuxInfo=1/1/N:1,28,29,32,23,18,19,25,17,20,5,6,26,24,3,2,4,7,16,21,10,15,8,11,12,27,14,9,30,13,31,22/E:(2,3)/rA:32cCCCCCCCCOCCCONCCCCCCCOCCCCN+CCOOC/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;d10;s11;d12;s12;s10s14;s15;s16;d17;s18;d19;d16s20;s21;s22;s14;s24;s25;s26;s27;s27;s11;s4;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₃₁N₂O₅₊
All Atoms:	63
Heavy Atoms:	32
Chiral Atoms:	1

ZAP Information [?]

Total:	-21.755
Area:	663.625
Solvation:	-38.3456
Coulombic:	-26.7

Bond Count [?]

All:	34
Single:	25
Double:	9
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	439.524
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	3.68
LogP (Chemaxon):	-0.63

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

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