ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7156796

C[NH+](C)CCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)Br)c3cccc(c3)OC

Chemical ID:

7156796

Name [?]:

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

SMILES [?]:

C[NH+](C)CCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)Br)c3cccc(c3)OC

InChi [?]:

InChI=1/C22H23BrN2O4/c1-24(2)11-12-25-19(15-5-4-6-17(13-15)29-3)18(21(27)22(25)28)20(26)14-7-9-16(23)10-8-14/h4-10,13,19,27H,11-12H2,1-3H3/p+1

InChi Info:

AuxInfo=1/1/N:1,3,29,24,23,25,16,20,17,19,4,5,27,15,22,18,26,8,7,13,9,10,21,2,6,14,12,11,28/E:(1,2)(7,8)(9,10)/rA:29cCN+CCCNCCCCOOCOCCCCCCBrCCCCCCOC/rB:s1;s2;s2;s4;s5;s6;s7;d8;s6s9;d10;s9;s8;d13;s13;s15;d16;s17;d18;d15s19;s18;s7;s22;d23;s24;d25;d22s26;s26;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₄BrN₂O₄₊
All Atoms:	53
Heavy Atoms:	29
Chiral Atoms:	1

ZAP Information [?]

Total:	-21.9998
Area:	624.082
Solvation:	-37.6019
Coulombic:	-18.755

Bond Count [?]

All:	31
Single:	22
Double:	9
Rotors:	7
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	460.341
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	3.76
LogP (Chemaxon):	0.19

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

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