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Chemical ID: 7158620

CCOc1ccc(cc1)C2C(=C(C(=O)N2CC[NH+](C)C)O)C(=O)c3ccc(cc3)C

Chemical ID:

7158620

Name [?]:

2-[2-(4-ethoxyphenyl)-4-hydroxy-3-(4-methylbenzoyl)-5-oxo-2H-pyrrol-1-yl]ethyl-dimethyl-ammonium

SMILES [?]:

CCOc1ccc(cc1)C2C(=C(C(=O)N2CC[NH+](C)C)O)C(=O)c3ccc(cc3)C

InChi [?]:

InChI=1/C24H28N2O4/c1-5-30-19-12-10-17(11-13-19)21-20(22(27)18-8-6-16(2)7-9-18)23(28)24(29)26(21)15-14-25(3)4/h6-13,21,28H,5,14-15H2,1-4H3/p+1

InChi Info:

AuxInfo=1/1/N:1,30,19,20,2,26,28,25,29,6,8,5,9,17,16,27,7,24,4,11,10,22,12,13,18,15,23,21,14,3/E:(3,4)(6,7)(8,9)(10,11)(12,13)/rA:30cCCOCCCCCCCCCCONCCN+CCOCOCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;d11;s12;d13;s10s13;s15;s16;s17;s18;s18;s12;s11;d22;s22;s24;d25;s26;d27;d24s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₉N₂O₄₊
All Atoms:	59
Heavy Atoms:	30
Chiral Atoms:	1

ZAP Information [?]

Total:	-21.0112
Area:	646.203
Solvation:	-37.1662
Coulombic:	-19.4559

Bond Count [?]

All:	32
Single:	23
Double:	9
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	409.498
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	3.83
LogP (Chemaxon):	0.31

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