tris(2-hydroxyethyl)-[2-(2-nonylphenoxy)ethyl]azanium

C23H42NO4+ — CID 70367612

IUPACtris(2-hydroxyethyl)-[2-(2-nonylphenoxy)ethyl]azanium
SMILESCCCCCCCCCc1ccccc1OCC[N+](CCO)(CCO)CCO
InChIInChI=1S/C23H42NO4/c1-2-3-4-5-6-7-8-11-22-12-9-10-13-23(22)28-21-17-24(14-18-25,15-19-26)16-20-27/h9-10,12-13,25-27H,2-8,11,14-21H2,1H3/q+1
InChIKeyQIPTXRPGQPSGSX-UHFFFAOYSA-N
MW396.59 g/mol
LogP3.15
Rot. Bonds18

About tris(2-hydroxyethyl)-[2-(2-nonylphenoxy)ethyl]azanium

tris(2-hydroxyethyl)-[2-(2-nonylphenoxy)ethyl]azanium (PubChem CID 70367612) has the molecular formula C23H42NO4+ and a molecular weight of 396.59 g/mol. Its IUPAC name is tris(2-hydroxyethyl)-[2-(2-nonylphenoxy)ethyl]azanium.

Molecular Properties

Compound Nametris(2-hydroxyethyl)-[2-(2-nonylphenoxy)ethyl]azanium
PubChem CID70367612
Molecular FormulaC23H42NO4+
Molecular Weight396.59 g/mol
Exact Mass396.31
IUPAC Nametris(2-hydroxyethyl)-[2-(2-nonylphenoxy)ethyl]azanium
SMILESCCCCCCCCCc1ccccc1OCC[N+](CCO)(CCO)CCO
InChIInChI=1S/C23H42NO4/c1-2-3-4-5-6-7-8-11-22-12-9-10-13-23(22)28-21-17-24(14-18-25,15-19-26)16-20-27/h9-10,12-13,25-27H,2-8,11,14-21H2,1H3/q+1
InChIKeyQIPTXRPGQPSGSX-UHFFFAOYSA-N
XLogP3.15
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.59
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-dodecylphenoxy)ethanol
CID 14475097
1-octadecoxy-2-tridecylbenzene
CID 139667656
1-heptyl-2-octadecoxybenzene
CID 139667653
3-(2-pentoxyphenyl)propan-1-ol
CID 82161171
2-[2-[2-[2-[2-[2-[2-[2-(2-octylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 20520040
2-(2-pentoxyphenyl)ethanol
CID 91657515
1-butyl-2-nonoxybenzene
CID 118255282
1-[2-(2-nonylphenoxy)ethoxy]propan-2-ol
CID 71396064
1-(2-octylphenoxy)propan-2-ol
CID 142740915
1-decyl-2-ethoxybenzene
CID 175243335
2-[2-[2-(2-octylphenoxy)ethoxy]ethoxy]ethanol;sulfuric acid
CID 172695363
(2-octoxyphenyl)methanol
CID 43128604

Frequently Asked Questions

What is the IUPAC name of tris(2-hydroxyethyl)-[2-(2-nonylphenoxy)ethyl]azanium?
The IUPAC name of tris(2-hydroxyethyl)-[2-(2-nonylphenoxy)ethyl]azanium (CID 70367612) is tris(2-hydroxyethyl)-[2-(2-nonylphenoxy)ethyl]azanium.
What is the SMILES notation for tris(2-hydroxyethyl)-[2-(2-nonylphenoxy)ethyl]azanium?
The canonical SMILES for tris(2-hydroxyethyl)-[2-(2-nonylphenoxy)ethyl]azanium is CCCCCCCCCc1ccccc1OCC[N+](CCO)(CCO)CCO.
What is the InChIKey of tris(2-hydroxyethyl)-[2-(2-nonylphenoxy)ethyl]azanium?
The InChIKey is QIPTXRPGQPSGSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42NO4/c1-2-3-4-5-6-7-8-11-22-12-9-10-13-23(22)28-21-17-24(14-18-25,15-19-26)16-20-27/h9-10,12-13,25-27H,2-8,11,14-21H2,1H3/q+1.
What are the key properties of tris(2-hydroxyethyl)-[2-(2-nonylphenoxy)ethyl]azanium?
tris(2-hydroxyethyl)-[2-(2-nonylphenoxy)ethyl]azanium has a molecular weight of 396.59 g/mol, XLogP of 3.15, 18 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-hydroxyethyl)-[2-(2-nonylphenoxy)ethyl]azanium is sourced from PubChem (CID 70367612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).