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Chemical ID: 7157483

CCOc1ccc(cc1)C2C(=C(C(=O)N2CCC[NH+](C)C)O)C(=O)c3ccc(cc3)Br

Chemical ID:

7157483

Name [?]:

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

SMILES [?]:

CCOc1ccc(cc1)C2C(=C(C(=O)N2CCC[NH+](C)C)O)C(=O)c3ccc(cc3)Br

InChi [?]:

InChI=1/C24H27BrN2O4/c1-4-31-19-12-8-16(9-13-19)21-20(22(28)17-6-10-18(25)11-7-17)23(29)24(30)27(21)15-5-14-26(2)3/h6-13,21,29H,4-5,14-15H2,1-3H3/p+1

InChi Info:

AuxInfo=1/1/N:1,20,21,2,17,26,30,6,8,27,29,5,9,18,16,7,25,28,4,11,10,23,12,13,31,19,15,24,22,14,3/E:(2,3)(6,7)(8,9)(10,11)(12,13)/rA:31cCCOCCCCCCCCCCONCCCN+CCOCOCCCCCCBr/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;d11;s12;d13;s10s13;s15;s16;s17;s18;s19;s19;s12;s11;d23;s23;s25;d26;s27;d28;d25s29;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₈BrN₂O₄₊
All Atoms:	59
Heavy Atoms:	31
Chiral Atoms:	1

ZAP Information [?]

Total:	-20.0981
Area:	666.193
Solvation:	-36.7529
Coulombic:	-20.5735

Bond Count [?]

All:	33
Single:	24
Double:	9
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	488.394
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	4.55
LogP (Chemaxon):	0.23

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

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

Chemical Mix	Source	External ID	Descriptor	Value