(1-hydroxy-2-methylpropan-2-yl)-[2-[4-[4-[2-[(1-hydroxy-2-methylpropan-2-yl)-dimethylazaniumyl]-2-oxoethyl]phenyl]phenyl]acetyl]-dimethylazanium dibromide

C28H42Br2N2O4 — CID 27116

IUPAC(1-hydroxy-2-methylpropan-2-yl)-[2-[4-[4-[2-[(1-hydroxy-2-methylpropan-2-yl)-dimethylazaniumyl]-2-oxoethyl]phenyl]phenyl]acetyl]-dimethylazanium dibromide
SMILESCC(C)(CO)[N+](C)(C)C(=O)Cc1ccc(-c2ccc(CC(=O)[N+](C)(C)C(C)(C)CO)cc2)cc1.[Br-].[Br-]
InChIInChI=1S/C28H42N2O4.2BrH/c1-27(2,19-31)29(5,6)25(33)17-21-9-13-23(14-10-21)24-15-11-22(12-16-24)18-26(34)30(7,8)28(3,4)20-32;;/h9-16,31-32H,17-20H2,1-8H3;2*1H/q+2;;/p-2
InChIKeyIYXDIKWOSVOXRQ-UHFFFAOYSA-L
MW630.46 g/mol
LogP-2.81
Rot. Bonds9

About (1-hydroxy-2-methylpropan-2-yl)-[2-[4-[4-[2-[(1-hydroxy-2-methylpropan-2-yl)-dimethylazaniumyl]-2-oxoethyl]phenyl]phenyl]acetyl]-dimethylazanium dibromide

(1-hydroxy-2-methylpropan-2-yl)-[2-[4-[4-[2-[(1-hydroxy-2-methylpropan-2-yl)-dimethylazaniumyl]-2-oxoethyl]phenyl]phenyl]acetyl]-dimethylazanium dibromide (PubChem CID 27116) has the molecular formula C28H42Br2N2O4 and a molecular weight of 630.46 g/mol. Its IUPAC name is (1-hydroxy-2-methylpropan-2-yl)-[2-[4-[4-[2-[(1-hydroxy-2-methylpropan-2-yl)-dimethylazaniumyl]-2-oxoethyl]phenyl]phenyl]acetyl]-dimethylazanium dibromide.

Molecular Properties

Compound Name(1-hydroxy-2-methylpropan-2-yl)-[2-[4-[4-[2-[(1-hydroxy-2-methylpropan-2-yl)-dimethylazaniumyl]-2-oxoethyl]phenyl]phenyl]acetyl]-dimethylazanium dibromide
PubChem CID27116
Molecular FormulaC28H42Br2N2O4
Molecular Weight630.46 g/mol
Exact Mass628.15
IUPAC Name(1-hydroxy-2-methylpropan-2-yl)-[2-[4-[4-[2-[(1-hydroxy-2-methylpropan-2-yl)-dimethylazaniumyl]-2-oxoethyl]phenyl]phenyl]acetyl]-dimethylazanium dibromide
SMILESCC(C)(CO)[N+](C)(C)C(=O)Cc1ccc(-c2ccc(CC(=O)[N+](C)(C)C(C)(C)CO)cc2)cc1.[Br-].[Br-]
InChIInChI=1S/C28H42N2O4.2BrH/c1-27(2,19-31)29(5,6)25(33)17-21-9-13-23(14-10-21)24-15-11-22(12-16-24)18-26(34)30(7,8)28(3,4)20-32;;/h9-16,31-32H,17-20H2,1-8H3;2*1H/q+2;;/p-2
InChIKeyIYXDIKWOSVOXRQ-UHFFFAOYSA-L
XLogP-2.81
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.46
LogP ≤ 5-2.81
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 (1-hydroxy-2-methylpropan-2-yl)-[2-[4-[4-[2-[(1-hydroxy-2-methylpropan-2-yl)-dimethylazaniumyl]-2-oxoethyl]phenyl]phenyl]acetyl]-dimethylazanium dibromide?
The IUPAC name of (1-hydroxy-2-methylpropan-2-yl)-[2-[4-[4-[2-[(1-hydroxy-2-methylpropan-2-yl)-dimethylazaniumyl]-2-oxoethyl]phenyl]phenyl]acetyl]-dimethylazanium dibromide (CID 27116) is (1-hydroxy-2-methylpropan-2-yl)-[2-[4-[4-[2-[(1-hydroxy-2-methylpropan-2-yl)-dimethylazaniumyl]-2-oxoethyl]phenyl]phenyl]acetyl]-dimethylazanium dibromide.
What is the SMILES notation for (1-hydroxy-2-methylpropan-2-yl)-[2-[4-[4-[2-[(1-hydroxy-2-methylpropan-2-yl)-dimethylazaniumyl]-2-oxoethyl]phenyl]phenyl]acetyl]-dimethylazanium dibromide?
The canonical SMILES for (1-hydroxy-2-methylpropan-2-yl)-[2-[4-[4-[2-[(1-hydroxy-2-methylpropan-2-yl)-dimethylazaniumyl]-2-oxoethyl]phenyl]phenyl]acetyl]-dimethylazanium dibromide is CC(C)(CO)[N+](C)(C)C(=O)Cc1ccc(-c2ccc(CC(=O)[N+](C)(C)C(C)(C)CO)cc2)cc1.[Br-].[Br-].
What is the InChIKey of (1-hydroxy-2-methylpropan-2-yl)-[2-[4-[4-[2-[(1-hydroxy-2-methylpropan-2-yl)-dimethylazaniumyl]-2-oxoethyl]phenyl]phenyl]acetyl]-dimethylazanium dibromide?
The InChIKey is IYXDIKWOSVOXRQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C28H42N2O4.2BrH/c1-27(2,19-31)29(5,6)25(33)17-21-9-13-23(14-10-21)24-15-11-22(12-16-24)18-26(34)30(7,8)28(3,4)20-32;;/h9-16,31-32H,17-20H2,1-8H3;2*1H/q+2;;/p-2.
What are the key properties of (1-hydroxy-2-methylpropan-2-yl)-[2-[4-[4-[2-[(1-hydroxy-2-methylpropan-2-yl)-dimethylazaniumyl]-2-oxoethyl]phenyl]phenyl]acetyl]-dimethylazanium dibromide?
(1-hydroxy-2-methylpropan-2-yl)-[2-[4-[4-[2-[(1-hydroxy-2-methylpropan-2-yl)-dimethylazaniumyl]-2-oxoethyl]phenyl]phenyl]acetyl]-dimethylazanium dibromide has a molecular weight of 630.46 g/mol, XLogP of -2.81, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxy-2-methylpropan-2-yl)-[2-[4-[4-[2-[(1-hydroxy-2-methylpropan-2-yl)-dimethylazaniumyl]-2-oxoethyl]phenyl]phenyl]acetyl]-dimethylazanium dibromide is sourced from PubChem (CID 27116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).