bis(1-(4-bromophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethanone);dibromide;trihydrate

C30H38Br4N4O5 — CID 139059270

IUPACbis(1-(4-bromophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethanone);dibromide;trihydrate
SMILESCN(C)c1cc[n+](CC(=O)c2ccc(Br)cc2)cc1.CN(C)c1cc[n+](CC(=O)c2ccc(Br)cc2)cc1.O.O.O.[Br-].[Br-]
InChIInChI=1S/2C15H16BrN2O.2BrH.3H2O/c2*1-17(2)14-7-9-18(10-8-14)11-15(19)12-3-5-13(16)6-4-12;;;;;/h2*3-10H,11H2,1-2H3;2*1H;3*1H2/q2*+1;;;;;/p-2
InChIKeyUAZYEHPGYDJEEC-UHFFFAOYSA-L
MW854.27 g/mol
LogP-3.10
Rot. Bonds8

About bis(1-(4-bromophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethanone);dibromide;trihydrate

bis(1-(4-bromophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethanone);dibromide;trihydrate (PubChem CID 139059270) has the molecular formula C30H38Br4N4O5 and a molecular weight of 854.27 g/mol. Its IUPAC name is bis(1-(4-bromophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethanone);dibromide;trihydrate.

Molecular Properties

Compound Namebis(1-(4-bromophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethanone);dibromide;trihydrate
PubChem CID139059270
Molecular FormulaC30H38Br4N4O5
Molecular Weight854.27 g/mol
Exact Mass849.96
IUPAC Namebis(1-(4-bromophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethanone);dibromide;trihydrate
SMILESCN(C)c1cc[n+](CC(=O)c2ccc(Br)cc2)cc1.CN(C)c1cc[n+](CC(=O)c2ccc(Br)cc2)cc1.O.O.O.[Br-].[Br-]
InChIInChI=1S/2C15H16BrN2O.2BrH.3H2O/c2*1-17(2)14-7-9-18(10-8-14)11-15(19)12-3-5-13(16)6-4-12;;;;;/h2*3-10H,11H2,1-2H3;2*1H;3*1H2/q2*+1;;;;;/p-2
InChIKeyUAZYEHPGYDJEEC-UHFFFAOYSA-L
XLogP-3.10
TPSA142.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500854.27
LogP ≤ 5-3.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(1-(4-bromophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethanone);dibromide;trihydrate?
The IUPAC name of bis(1-(4-bromophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethanone);dibromide;trihydrate (CID 139059270) is bis(1-(4-bromophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethanone);dibromide;trihydrate.
What is the SMILES notation for bis(1-(4-bromophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethanone);dibromide;trihydrate?
The canonical SMILES for bis(1-(4-bromophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethanone);dibromide;trihydrate is CN(C)c1cc[n+](CC(=O)c2ccc(Br)cc2)cc1.CN(C)c1cc[n+](CC(=O)c2ccc(Br)cc2)cc1.O.O.O.[Br-].[Br-].
What is the InChIKey of bis(1-(4-bromophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethanone);dibromide;trihydrate?
The InChIKey is UAZYEHPGYDJEEC-UHFFFAOYSA-L. The full InChI is InChI=1S/2C15H16BrN2O.2BrH.3H2O/c2*1-17(2)14-7-9-18(10-8-14)11-15(19)12-3-5-13(16)6-4-12;;;;;/h2*3-10H,11H2,1-2H3;2*1H;3*1H2/q2*+1;;;;;/p-2.
What are the key properties of bis(1-(4-bromophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethanone);dibromide;trihydrate?
bis(1-(4-bromophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethanone);dibromide;trihydrate has a molecular weight of 854.27 g/mol, XLogP of -3.10, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-(4-bromophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethanone);dibromide;trihydrate is sourced from PubChem (CID 139059270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).