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Chemical ID: 7169036

CCOc1ccc(cc1OC)C2C(=C(C(=O)N2CCC[NH+](C)C)O)C(=O)c3ccc(cc3)C

Chemical ID:

7169036

Name [?]:

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

SMILES [?]:

CCOc1ccc(cc1OC)C2C(=C(C(=O)N2CCC[NH+](C)C)O)C(=O)c3ccc(cc3)C

InChi [?]:

InChI=1/C26H32N2O5/c1-6-33-20-13-12-19(16-21(20)32-5)23-22(24(29)18-10-8-17(2)9-11-18)25(30)26(31)28(23)15-7-14-27(3)4/h8-13,16,23,30H,6-7,14-15H2,1-5H3/p+1

InChi Info:

AuxInfo=1/1/N:1,33,22,23,11,2,19,29,31,28,32,6,5,20,18,8,30,27,7,4,9,13,12,25,14,15,21,17,26,24,16,10,3/E:(3,4)(8,9)(10,11)/rA:33cCCOCCCCCCOCCCCCONCCCN+CCOCOCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s7;s12;d13;s14;d15;s12s15;s17;s18;s19;s20;s21;s21;s14;s13;d25;s25;s27;d28;s29;d30;d27s31;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₃₃N₂O₅₊
All Atoms:	66
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	-22.2964
Area:	708.009
Solvation:	-39.9967
Coulombic:	-25.5917

Bond Count [?]

All:	35
Single:	26
Double:	9
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	453.551
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	3.83
LogP (Chemaxon):	-0.3

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