bis(2-hydroxyethyl)-bis(2-tetradecoxyethyl)azanium

C36H76NO4+ — CID 101163800

IUPACbis(2-hydroxyethyl)-bis(2-tetradecoxyethyl)azanium
SMILESCCCCCCCCCCCCCCOCC[N+](CCO)(CCO)CCOCCCCCCCCCCCCCC
InChIInChI=1S/C36H76NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-33-40-35-29-37(27-31-38,28-32-39)30-36-41-34-26-24-22-20-18-16-14-12-10-8-6-4-2/h38-39H,3-36H2,1-2H3/q+1
InChIKeyBYYXBZJGYCXPQJ-UHFFFAOYSA-N
MW587.01 g/mol
LogP9.22
Rot. Bonds36

About bis(2-hydroxyethyl)-bis(2-tetradecoxyethyl)azanium

bis(2-hydroxyethyl)-bis(2-tetradecoxyethyl)azanium (PubChem CID 101163800) has the molecular formula C36H76NO4+ and a molecular weight of 587.01 g/mol. Its IUPAC name is bis(2-hydroxyethyl)-bis(2-tetradecoxyethyl)azanium.

Molecular Properties

Compound Namebis(2-hydroxyethyl)-bis(2-tetradecoxyethyl)azanium
PubChem CID101163800
Molecular FormulaC36H76NO4+
Molecular Weight587.01 g/mol
Exact Mass586.58
IUPAC Namebis(2-hydroxyethyl)-bis(2-tetradecoxyethyl)azanium
SMILESCCCCCCCCCCCCCCOCC[N+](CCO)(CCO)CCOCCCCCCCCCCCCCC
InChIInChI=1S/C36H76NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-33-40-35-29-37(27-31-38,28-32-39)30-36-41-34-26-24-22-20-18-16-14-12-10-8-6-4-2/h38-39H,3-36H2,1-2H3/q+1
InChIKeyBYYXBZJGYCXPQJ-UHFFFAOYSA-N
XLogP9.22
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds36
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.01
LogP ≤ 59.22
H-Bond Donors ≤ 52
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

bis(2-dodecoxyethyl)-bis(2-hydroxyethyl)azanium
CID 101163799
dodecoxymethyl-tris(2-hydroxyethyl)azanium
CID 3018618
2-dodecoxyethyl-bis(2-hydroxyethyl)-methylazanium
CID 139716436
ethane-1,2-diol;1-pentoxyheptane
CID 175114778
2-(2-octadecoxyethoxy)ethyl-tripropylazanium chloride
CID 88506808
2-dodecoxyethanol
CID 24750
5-octoxypentan-1-ol
CID 22407981
9-nonoxynonan-1-ol
CID 57318642
2-tetradecoxyethanol
CID 16491
2-heptoxyethanol
CID 23889
carboxymethyl-bis(hydroxymethyl)-(2-octoxyethyl)azanium
CID 101283267
2-[2-[2-[2-[2-[2-[2-[2-[2-(2-heptadecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 15607546

Frequently Asked Questions

What is the IUPAC name of bis(2-hydroxyethyl)-bis(2-tetradecoxyethyl)azanium?
The IUPAC name of bis(2-hydroxyethyl)-bis(2-tetradecoxyethyl)azanium (CID 101163800) is bis(2-hydroxyethyl)-bis(2-tetradecoxyethyl)azanium.
What is the SMILES notation for bis(2-hydroxyethyl)-bis(2-tetradecoxyethyl)azanium?
The canonical SMILES for bis(2-hydroxyethyl)-bis(2-tetradecoxyethyl)azanium is CCCCCCCCCCCCCCOCC[N+](CCO)(CCO)CCOCCCCCCCCCCCCCC.
What is the InChIKey of bis(2-hydroxyethyl)-bis(2-tetradecoxyethyl)azanium?
The InChIKey is BYYXBZJGYCXPQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H76NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-33-40-35-29-37(27-31-38,28-32-39)30-36-41-34-26-24-22-20-18-16-14-12-10-8-6-4-2/h38-39H,3-36H2,1-2H3/q+1.
What are the key properties of bis(2-hydroxyethyl)-bis(2-tetradecoxyethyl)azanium?
bis(2-hydroxyethyl)-bis(2-tetradecoxyethyl)azanium has a molecular weight of 587.01 g/mol, XLogP of 9.22, 36 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-hydroxyethyl)-bis(2-tetradecoxyethyl)azanium is sourced from PubChem (CID 101163800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).