N-(2-hydroxyethyl)-N-tetradecyltetradecan-1-amine oxide;dihydrate

C30H67NO4 — CID 87317132

IUPACN-(2-hydroxyethyl)-N-tetradecyltetradecan-1-amine oxide;dihydrate
SMILESCCCCCCCCCCCCCC[N+]([O-])(CCO)CCCCCCCCCCCCCC.O.O
InChIInChI=1S/C30H63NO2.2H2O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31(33,29-30-32)28-26-24-22-20-18-16-14-12-10-8-6-4-2;;/h32H,3-30H2,1-2H3;2*1H2
InChIKeyVEMFBSXFVUIAAM-UHFFFAOYSA-N
MW505.87 g/mol
LogP8.05
Rot. Bonds28

About N-(2-hydroxyethyl)-N-tetradecyltetradecan-1-amine oxide;dihydrate

N-(2-hydroxyethyl)-N-tetradecyltetradecan-1-amine oxide;dihydrate (PubChem CID 87317132) has the molecular formula C30H67NO4 and a molecular weight of 505.87 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-N-tetradecyltetradecan-1-amine oxide;dihydrate.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-N-tetradecyltetradecan-1-amine oxide;dihydrate
PubChem CID87317132
Molecular FormulaC30H67NO4
Molecular Weight505.87 g/mol
Exact Mass505.51
IUPAC NameN-(2-hydroxyethyl)-N-tetradecyltetradecan-1-amine oxide;dihydrate
SMILESCCCCCCCCCCCCCC[N+]([O-])(CCO)CCCCCCCCCCCCCC.O.O
InChIInChI=1S/C30H63NO2.2H2O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31(33,29-30-32)28-26-24-22-20-18-16-14-12-10-8-6-4-2;;/h32H,3-30H2,1-2H3;2*1H2
InChIKeyVEMFBSXFVUIAAM-UHFFFAOYSA-N
XLogP8.05
TPSA106.29 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds28
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.87
LogP ≤ 58.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N,N-diethylpentadecan-1-amine oxide
CID 19001167
N,N,N',N'-tetrabutyldecane-1,10-diamine oxide
CID 102443929
N,N,N',N'-tetrabutylpentane-1,5-diamine oxide
CID 102443928
N-(2-hydroxyethyl)-N-propylpropan-1-amine oxide
CID 102416787
dodecyl-bis(2-hydroxyethyl)-octylazanium
CID 23220556
hexadecyl(trimethyl)azanium;2-hydroxyethyl(trimethyl)azanium;hydrate
CID 173222030
hexyl-(2-hydroxyethyl)-dipentylazanium iodide
CID 139955217
tris(2-hydroxyethyl)-nonylazanium bromide
CID 175684736
tridodecyl(2-hydroxyethyl)azanium bromide
CID 19925944
tridodecyl(2-hydroxyethyl)azanium chloride
CID 19925946
2-hydroxyethyl(trioctyl)azanium chloride
CID 19925949
decyl-tris(2-hydroxyethyl)azanium chloride
CID 14854094

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-N-tetradecyltetradecan-1-amine oxide;dihydrate?
The IUPAC name of N-(2-hydroxyethyl)-N-tetradecyltetradecan-1-amine oxide;dihydrate (CID 87317132) is N-(2-hydroxyethyl)-N-tetradecyltetradecan-1-amine oxide;dihydrate.
What is the SMILES notation for N-(2-hydroxyethyl)-N-tetradecyltetradecan-1-amine oxide;dihydrate?
The canonical SMILES for N-(2-hydroxyethyl)-N-tetradecyltetradecan-1-amine oxide;dihydrate is CCCCCCCCCCCCCC[N+]([O-])(CCO)CCCCCCCCCCCCCC.O.O.
What is the InChIKey of N-(2-hydroxyethyl)-N-tetradecyltetradecan-1-amine oxide;dihydrate?
The InChIKey is VEMFBSXFVUIAAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H63NO2.2H2O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31(33,29-30-32)28-26-24-22-20-18-16-14-12-10-8-6-4-2;;/h32H,3-30H2,1-2H3;2*1H2.
What are the key properties of N-(2-hydroxyethyl)-N-tetradecyltetradecan-1-amine oxide;dihydrate?
N-(2-hydroxyethyl)-N-tetradecyltetradecan-1-amine oxide;dihydrate has a molecular weight of 505.87 g/mol, XLogP of 8.05, 28 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-N-tetradecyltetradecan-1-amine oxide;dihydrate is sourced from PubChem (CID 87317132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).