2-hydroxyethyl-[2-[4-[4-[2-[2-hydroxyethyl(dimethyl)azaniumyl]-2-oxoethyl]phenyl]phenyl]acetyl]-dimethylazanium dibromide

C24H34Br2N2O4 — CID 6308

IUPAC2-hydroxyethyl-[2-[4-[4-[2-[2-hydroxyethyl(dimethyl)azaniumyl]-2-oxoethyl]phenyl]phenyl]acetyl]-dimethylazanium dibromide
SMILESC[N+](C)(CCO)C(=O)Cc1ccc(-c2ccc(CC(=O)[N+](C)(C)CCO)cc2)cc1.[Br-].[Br-]
InChIInChI=1S/C24H34N2O4.2BrH/c1-25(2,13-15-27)23(29)17-19-5-9-21(10-6-19)22-11-7-20(8-12-22)18-24(30)26(3,4)14-16-28;;/h5-12,27-28H,13-18H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyNYHKQPDFANWYQJ-UHFFFAOYSA-L
MW574.35 g/mol
LogP-4.36
Rot. Bonds9

About 2-hydroxyethyl-[2-[4-[4-[2-[2-hydroxyethyl(dimethyl)azaniumyl]-2-oxoethyl]phenyl]phenyl]acetyl]-dimethylazanium dibromide

2-hydroxyethyl-[2-[4-[4-[2-[2-hydroxyethyl(dimethyl)azaniumyl]-2-oxoethyl]phenyl]phenyl]acetyl]-dimethylazanium dibromide (PubChem CID 6308) has the molecular formula C24H34Br2N2O4 and a molecular weight of 574.35 g/mol. Its IUPAC name is 2-hydroxyethyl-[2-[4-[4-[2-[2-hydroxyethyl(dimethyl)azaniumyl]-2-oxoethyl]phenyl]phenyl]acetyl]-dimethylazanium dibromide.

Molecular Properties

Compound Name2-hydroxyethyl-[2-[4-[4-[2-[2-hydroxyethyl(dimethyl)azaniumyl]-2-oxoethyl]phenyl]phenyl]acetyl]-dimethylazanium dibromide
PubChem CID6308
Molecular FormulaC24H34Br2N2O4
Molecular Weight574.35 g/mol
Exact Mass572.09
IUPAC Name2-hydroxyethyl-[2-[4-[4-[2-[2-hydroxyethyl(dimethyl)azaniumyl]-2-oxoethyl]phenyl]phenyl]acetyl]-dimethylazanium dibromide
SMILESC[N+](C)(CCO)C(=O)Cc1ccc(-c2ccc(CC(=O)[N+](C)(C)CCO)cc2)cc1.[Br-].[Br-]
InChIInChI=1S/C24H34N2O4.2BrH/c1-25(2,13-15-27)23(29)17-19-5-9-21(10-6-19)22-11-7-20(8-12-22)18-24(30)26(3,4)14-16-28;;/h5-12,27-28H,13-18H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyNYHKQPDFANWYQJ-UHFFFAOYSA-L
XLogP-4.36
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.35
LogP ≤ 5-4.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl-[2-[4-[4-[2-[2-hydroxyethyl(dimethyl)azaniumyl]-2-oxoethyl]phenyl]phenyl]acetyl]-dimethylazanium dibromide?
The IUPAC name of 2-hydroxyethyl-[2-[4-[4-[2-[2-hydroxyethyl(dimethyl)azaniumyl]-2-oxoethyl]phenyl]phenyl]acetyl]-dimethylazanium dibromide (CID 6308) is 2-hydroxyethyl-[2-[4-[4-[2-[2-hydroxyethyl(dimethyl)azaniumyl]-2-oxoethyl]phenyl]phenyl]acetyl]-dimethylazanium dibromide.
What is the SMILES notation for 2-hydroxyethyl-[2-[4-[4-[2-[2-hydroxyethyl(dimethyl)azaniumyl]-2-oxoethyl]phenyl]phenyl]acetyl]-dimethylazanium dibromide?
The canonical SMILES for 2-hydroxyethyl-[2-[4-[4-[2-[2-hydroxyethyl(dimethyl)azaniumyl]-2-oxoethyl]phenyl]phenyl]acetyl]-dimethylazanium dibromide is C[N+](C)(CCO)C(=O)Cc1ccc(-c2ccc(CC(=O)[N+](C)(C)CCO)cc2)cc1.[Br-].[Br-].
What is the InChIKey of 2-hydroxyethyl-[2-[4-[4-[2-[2-hydroxyethyl(dimethyl)azaniumyl]-2-oxoethyl]phenyl]phenyl]acetyl]-dimethylazanium dibromide?
The InChIKey is NYHKQPDFANWYQJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H34N2O4.2BrH/c1-25(2,13-15-27)23(29)17-19-5-9-21(10-6-19)22-11-7-20(8-12-22)18-24(30)26(3,4)14-16-28;;/h5-12,27-28H,13-18H2,1-4H3;2*1H/q+2;;/p-2.
What are the key properties of 2-hydroxyethyl-[2-[4-[4-[2-[2-hydroxyethyl(dimethyl)azaniumyl]-2-oxoethyl]phenyl]phenyl]acetyl]-dimethylazanium dibromide?
2-hydroxyethyl-[2-[4-[4-[2-[2-hydroxyethyl(dimethyl)azaniumyl]-2-oxoethyl]phenyl]phenyl]acetyl]-dimethylazanium dibromide has a molecular weight of 574.35 g/mol, XLogP of -4.36, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl-[2-[4-[4-[2-[2-hydroxyethyl(dimethyl)azaniumyl]-2-oxoethyl]phenyl]phenyl]acetyl]-dimethylazanium dibromide is sourced from PubChem (CID 6308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).