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Chemical ID: 7169031

CCOc1ccc(cc1OCC)C2C(=C(C(=O)N2CCC[NH+](C)C)O)C(=O)c3ccccc3

Chemical ID:

7169031

Name [?]:

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

SMILES [?]:

CCOc1ccc(cc1OCC)C2C(=C(C(=O)N2CCC[NH+](C)C)O)C(=O)c3ccccc3

InChi [?]:

InChI=1/C26H32N2O5/c1-5-32-20-14-13-19(17-21(20)33-6-2)23-22(24(29)18-11-8-7-9-12-18)25(30)26(31)28(23)16-10-15-27(3)4/h7-9,11-14,17,23,30H,5-6,10,15-16H2,1-4H3/p+1

InChi Info:

AuxInfo=1/1/N:1,12,23,24,2,11,31,30,32,20,29,33,6,5,21,19,8,28,7,4,9,14,13,26,15,16,22,18,27,25,17,3,10/E:(3,4)(8,9)(11,12)/rA:33cCCOCCCCCCOCCCCCCONCCCN+CCOCOCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;s7;s13;d14;s15;d16;s13s16;s18;s19;s20;s21;s22;s22;s15;s14;d26;s26;s28;d29;s30;d31;d28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	-22.0554
Area:	711.849
Solvation:	-39.8516
Coulombic:	-26.1075

Bond Count [?]

All:	35
Single:	26
Double:	9
Rotors:	11
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	453.551
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	3.82
LogP (Chemaxon):	-0.43

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