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Chemical ID: 7160628

C[NH+](C)CCCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)Br)c3cccnc3

Chemical ID:

7160628

Name [?]:

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

SMILES [?]:

C[NH+](C)CCCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)Br)c3cccnc3

InChi [?]:

InChI=1/C21H22BrN3O3/c1-24(2)11-4-12-25-18(15-5-3-10-23-13-15)17(20(27)21(25)28)19(26)14-6-8-16(22)9-7-14/h3,5-10,13,18,27H,4,11-12H2,1-2H3/p+1

InChi Info:

AuxInfo=1/1/N:1,3,25,5,24,17,21,18,20,26,4,6,28,16,23,19,9,8,14,10,11,22,27,2,7,15,13,12/E:(1,2)(6,7)(8,9)/rA:28cCN+CCCCNCCCCOOCOCCCCCCBrCCCCNC/rB:s1;s2;s2;s4;s5;s6;s7;s8;d9;s7s10;d11;s10;s9;d14;s14;s16;d17;s18;d19;d16s20;s19;s8;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₃BrN₃O₃₊
All Atoms:	51
Heavy Atoms:	28
Chiral Atoms:	1

ZAP Information [?]

Total:	-20.5709
Area:	614.528
Solvation:	-35.9341
Coulombic:	-16.9332

Bond Count [?]

All:	30
Single:	21
Double:	9
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	445.33
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	2.96
LogP (Chemaxon):	-1.18

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