2-hydroxyethyl-[[4-[4-[[2-hydroxyethyl(dimethyl)azaniumyl]methyl]phenyl]phenyl]methyl]-dimethylazanium

C22H34N2O2+2 — CID 71605353

IUPAC2-hydroxyethyl-[[4-[4-[[2-hydroxyethyl(dimethyl)azaniumyl]methyl]phenyl]phenyl]methyl]-dimethylazanium
SMILESC[N+](C)(CCO)Cc1ccc(-c2ccc(C[N+](C)(C)CCO)cc2)cc1
InChIInChI=1S/C22H34N2O2/c1-23(2,13-15-25)17-19-5-9-21(10-6-19)22-11-7-20(8-12-22)18-24(3,4)14-16-26/h5-12,25-26H,13-18H2,1-4H3/q+2
InChIKeyIYHMRVYVELJIAV-UHFFFAOYSA-N
MW358.53 g/mol
LogP2.49
Rot. Bonds9

About 2-hydroxyethyl-[[4-[4-[[2-hydroxyethyl(dimethyl)azaniumyl]methyl]phenyl]phenyl]methyl]-dimethylazanium

2-hydroxyethyl-[[4-[4-[[2-hydroxyethyl(dimethyl)azaniumyl]methyl]phenyl]phenyl]methyl]-dimethylazanium (PubChem CID 71605353) has the molecular formula C22H34N2O2+2 and a molecular weight of 358.53 g/mol. Its IUPAC name is 2-hydroxyethyl-[[4-[4-[[2-hydroxyethyl(dimethyl)azaniumyl]methyl]phenyl]phenyl]methyl]-dimethylazanium.

Molecular Properties

Compound Name2-hydroxyethyl-[[4-[4-[[2-hydroxyethyl(dimethyl)azaniumyl]methyl]phenyl]phenyl]methyl]-dimethylazanium
PubChem CID71605353
Molecular FormulaC22H34N2O2+2
Molecular Weight358.53 g/mol
Exact Mass358.26
IUPAC Name2-hydroxyethyl-[[4-[4-[[2-hydroxyethyl(dimethyl)azaniumyl]methyl]phenyl]phenyl]methyl]-dimethylazanium
SMILESC[N+](C)(CCO)Cc1ccc(-c2ccc(C[N+](C)(C)CCO)cc2)cc1
InChIInChI=1S/C22H34N2O2/c1-23(2,13-15-25)17-19-5-9-21(10-6-19)22-11-7-20(8-12-22)18-24(3,4)14-16-26/h5-12,25-26H,13-18H2,1-4H3/q+2
InChIKeyIYHMRVYVELJIAV-UHFFFAOYSA-N
XLogP2.49
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.53
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[[4-[4-[[2-hydroxyethyl(dimethyl)azaniumyl]methyl]phenyl]phenyl]methyl]-dimethylazanium?
The IUPAC name of 2-hydroxyethyl-[[4-[4-[[2-hydroxyethyl(dimethyl)azaniumyl]methyl]phenyl]phenyl]methyl]-dimethylazanium (CID 71605353) is 2-hydroxyethyl-[[4-[4-[[2-hydroxyethyl(dimethyl)azaniumyl]methyl]phenyl]phenyl]methyl]-dimethylazanium.
What is the SMILES notation for 2-hydroxyethyl-[[4-[4-[[2-hydroxyethyl(dimethyl)azaniumyl]methyl]phenyl]phenyl]methyl]-dimethylazanium?
The canonical SMILES for 2-hydroxyethyl-[[4-[4-[[2-hydroxyethyl(dimethyl)azaniumyl]methyl]phenyl]phenyl]methyl]-dimethylazanium is C[N+](C)(CCO)Cc1ccc(-c2ccc(C[N+](C)(C)CCO)cc2)cc1.
What is the InChIKey of 2-hydroxyethyl-[[4-[4-[[2-hydroxyethyl(dimethyl)azaniumyl]methyl]phenyl]phenyl]methyl]-dimethylazanium?
The InChIKey is IYHMRVYVELJIAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2O2/c1-23(2,13-15-25)17-19-5-9-21(10-6-19)22-11-7-20(8-12-22)18-24(3,4)14-16-26/h5-12,25-26H,13-18H2,1-4H3/q+2.
What are the key properties of 2-hydroxyethyl-[[4-[4-[[2-hydroxyethyl(dimethyl)azaniumyl]methyl]phenyl]phenyl]methyl]-dimethylazanium?
2-hydroxyethyl-[[4-[4-[[2-hydroxyethyl(dimethyl)azaniumyl]methyl]phenyl]phenyl]methyl]-dimethylazanium has a molecular weight of 358.53 g/mol, XLogP of 2.49, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl-[[4-[4-[[2-hydroxyethyl(dimethyl)azaniumyl]methyl]phenyl]phenyl]methyl]-dimethylazanium is sourced from PubChem (CID 71605353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).