2-hydroxyethyl-[12-[2-hydroxyethyl-(1-hydroxy-2-phenylethyl)-methylazaniumyl]dodecyl]-(1-hydroxy-2-phenylethyl)-methylazanium

C34H58N2O4+2 — CID 70480514

IUPAC2-hydroxyethyl-[12-[2-hydroxyethyl-(1-hydroxy-2-phenylethyl)-methylazaniumyl]dodecyl]-(1-hydroxy-2-phenylethyl)-methylazanium
SMILESC[N+](CCO)(CCCCCCCCCCCC[N+](C)(CCO)C(O)Cc1ccccc1)C(O)Cc1ccccc1
InChIInChI=1S/C34H58N2O4/c1-35(25-27-37,33(39)29-31-19-13-11-14-20-31)23-17-9-7-5-3-4-6-8-10-18-24-36(2,26-28-38)34(40)30-32-21-15-12-16-22-32/h11-16,19-22,33-34,37-40H,3-10,17-18,23-30H2,1-2H3/q+2
InChIKeyAXFBZIAXTSANDM-UHFFFAOYSA-N
MW558.85 g/mol
LogP4.89
Rot. Bonds23

About 2-hydroxyethyl-[12-[2-hydroxyethyl-(1-hydroxy-2-phenylethyl)-methylazaniumyl]dodecyl]-(1-hydroxy-2-phenylethyl)-methylazanium

2-hydroxyethyl-[12-[2-hydroxyethyl-(1-hydroxy-2-phenylethyl)-methylazaniumyl]dodecyl]-(1-hydroxy-2-phenylethyl)-methylazanium (PubChem CID 70480514) has the molecular formula C34H58N2O4+2 and a molecular weight of 558.85 g/mol. Its IUPAC name is 2-hydroxyethyl-[12-[2-hydroxyethyl-(1-hydroxy-2-phenylethyl)-methylazaniumyl]dodecyl]-(1-hydroxy-2-phenylethyl)-methylazanium.

Molecular Properties

Compound Name2-hydroxyethyl-[12-[2-hydroxyethyl-(1-hydroxy-2-phenylethyl)-methylazaniumyl]dodecyl]-(1-hydroxy-2-phenylethyl)-methylazanium
PubChem CID70480514
Molecular FormulaC34H58N2O4+2
Molecular Weight558.85 g/mol
Exact Mass558.44
IUPAC Name2-hydroxyethyl-[12-[2-hydroxyethyl-(1-hydroxy-2-phenylethyl)-methylazaniumyl]dodecyl]-(1-hydroxy-2-phenylethyl)-methylazanium
SMILESC[N+](CCO)(CCCCCCCCCCCC[N+](C)(CCO)C(O)Cc1ccccc1)C(O)Cc1ccccc1
InChIInChI=1S/C34H58N2O4/c1-35(25-27-37,33(39)29-31-19-13-11-14-20-31)23-17-9-7-5-3-4-6-8-10-18-24-36(2,26-28-38)34(40)30-32-21-15-12-16-22-32/h11-16,19-22,33-34,37-40H,3-10,17-18,23-30H2,1-2H3/q+2
InChIKeyAXFBZIAXTSANDM-UHFFFAOYSA-N
XLogP4.89
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.85
LogP ≤ 54.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-(N-(3-methyl-1-phenylbutan-2-yl)anilino)ethanol
CID 67672789
benzyl-(2-hydroxyethyl)-methyl-tetradecylazanium
CID 14068053
dimethyl-nonyl-(1-phenylpropan-2-yl)azanium
CID 67563494
hexadecyl-dimethyl-(1-phenylpropan-2-yl)azanium
CID 139643433
sodium;hydride;1-phenylpropan-2-ol
CID 175039142
2-hydroxyethyl-dimethyl-(2-phenylethyl)azanium
CID 10826158
3,3-diethyl-1-phenylpentan-2-ol
CID 141275578
benzyl-methyl-octyl-propan-2-ylazanium chloride
CID 162516687
(2S,3S)-3-methyl-4-phenylbutan-2-ol
CID 11194521
(3S,4R)-5-phenylpentane-1,3,4-triol
CID 118708003
oxalic acid;1-phenylpropan-2-ol
CID 162336088
2-[N-(1-phenylpentan-2-yl)anilino]ethanol
CID 67671910

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl-[12-[2-hydroxyethyl-(1-hydroxy-2-phenylethyl)-methylazaniumyl]dodecyl]-(1-hydroxy-2-phenylethyl)-methylazanium?
The IUPAC name of 2-hydroxyethyl-[12-[2-hydroxyethyl-(1-hydroxy-2-phenylethyl)-methylazaniumyl]dodecyl]-(1-hydroxy-2-phenylethyl)-methylazanium (CID 70480514) is 2-hydroxyethyl-[12-[2-hydroxyethyl-(1-hydroxy-2-phenylethyl)-methylazaniumyl]dodecyl]-(1-hydroxy-2-phenylethyl)-methylazanium.
What is the SMILES notation for 2-hydroxyethyl-[12-[2-hydroxyethyl-(1-hydroxy-2-phenylethyl)-methylazaniumyl]dodecyl]-(1-hydroxy-2-phenylethyl)-methylazanium?
The canonical SMILES for 2-hydroxyethyl-[12-[2-hydroxyethyl-(1-hydroxy-2-phenylethyl)-methylazaniumyl]dodecyl]-(1-hydroxy-2-phenylethyl)-methylazanium is C[N+](CCO)(CCCCCCCCCCCC[N+](C)(CCO)C(O)Cc1ccccc1)C(O)Cc1ccccc1.
What is the InChIKey of 2-hydroxyethyl-[12-[2-hydroxyethyl-(1-hydroxy-2-phenylethyl)-methylazaniumyl]dodecyl]-(1-hydroxy-2-phenylethyl)-methylazanium?
The InChIKey is AXFBZIAXTSANDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H58N2O4/c1-35(25-27-37,33(39)29-31-19-13-11-14-20-31)23-17-9-7-5-3-4-6-8-10-18-24-36(2,26-28-38)34(40)30-32-21-15-12-16-22-32/h11-16,19-22,33-34,37-40H,3-10,17-18,23-30H2,1-2H3/q+2.
What are the key properties of 2-hydroxyethyl-[12-[2-hydroxyethyl-(1-hydroxy-2-phenylethyl)-methylazaniumyl]dodecyl]-(1-hydroxy-2-phenylethyl)-methylazanium?
2-hydroxyethyl-[12-[2-hydroxyethyl-(1-hydroxy-2-phenylethyl)-methylazaniumyl]dodecyl]-(1-hydroxy-2-phenylethyl)-methylazanium has a molecular weight of 558.85 g/mol, XLogP of 4.89, 23 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl-[12-[2-hydroxyethyl-(1-hydroxy-2-phenylethyl)-methylazaniumyl]dodecyl]-(1-hydroxy-2-phenylethyl)-methylazanium is sourced from PubChem (CID 70480514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).