N,N-bis(1-hydroxyethyl)hexadecan-1-amine oxide

C20H43NO3 — CID 87145118

IUPACN,N-bis(1-hydroxyethyl)hexadecan-1-amine oxide
SMILESCCCCCCCCCCCCCCCC[N+]([O-])(C(C)O)C(C)O
InChIInChI=1S/C20H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(24,19(2)22)20(3)23/h19-20,22-23H,4-18H2,1-3H3
InChIKeyCQROXYHVLQEAAU-UHFFFAOYSA-N
MW345.57 g/mol
LogP5.46
Rot. Bonds17

About N,N-bis(1-hydroxyethyl)hexadecan-1-amine oxide

N,N-bis(1-hydroxyethyl)hexadecan-1-amine oxide (PubChem CID 87145118) has the molecular formula C20H43NO3 and a molecular weight of 345.57 g/mol. Its IUPAC name is N,N-bis(1-hydroxyethyl)hexadecan-1-amine oxide.

Molecular Properties

Compound NameN,N-bis(1-hydroxyethyl)hexadecan-1-amine oxide
PubChem CID87145118
Molecular FormulaC20H43NO3
Molecular Weight345.57 g/mol
Exact Mass345.32
IUPAC NameN,N-bis(1-hydroxyethyl)hexadecan-1-amine oxide
SMILESCCCCCCCCCCCCCCCC[N+]([O-])(C(C)O)C(C)O
InChIInChI=1S/C20H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(24,19(2)22)20(3)23/h19-20,22-23H,4-18H2,1-3H3
InChIKeyCQROXYHVLQEAAU-UHFFFAOYSA-N
XLogP5.46
TPSA63.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.57
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

di(docosyl)-bis(1-hydroxyethyl)azanium
CID 87433425
tris(1-hydroxyethyl)-octadecylazanium bromide
CID 18003854
dodecyl-bis(1-hydroxyethyl)-octylazanium
CID 88660791
dihexadecyl-bis(1-hydroxyethyl)azanium
CID 87125625
1-hydroxyethyl-dimethyl-octylazanium chloride
CID 18625157
1-hydroxyethyl-methyl-octadecyl-octylazanium bromide
CID 175221390
dodecyl-bis(1-hydroxyethyl)-methylazanium chloride
CID 87670924
diethyl-hexyl-(1-hydroxyethyl)azanium chloride
CID 174515808
octane;propan-2-ol
CID 160746796
N-heptadecyl-N-hydroxyoctadecan-1-amine oxide
CID 134330711
[4-[dimethyl(tetradecyl)azaniumyl]-2,3-dihydroxybutyl]-dimethyl-tetradecylazanium
CID 101147257
octan-2-ol
CID 20083

Frequently Asked Questions

What is the IUPAC name of N,N-bis(1-hydroxyethyl)hexadecan-1-amine oxide?
The IUPAC name of N,N-bis(1-hydroxyethyl)hexadecan-1-amine oxide (CID 87145118) is N,N-bis(1-hydroxyethyl)hexadecan-1-amine oxide.
What is the SMILES notation for N,N-bis(1-hydroxyethyl)hexadecan-1-amine oxide?
The canonical SMILES for N,N-bis(1-hydroxyethyl)hexadecan-1-amine oxide is CCCCCCCCCCCCCCCC[N+]([O-])(C(C)O)C(C)O.
What is the InChIKey of N,N-bis(1-hydroxyethyl)hexadecan-1-amine oxide?
The InChIKey is CQROXYHVLQEAAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(24,19(2)22)20(3)23/h19-20,22-23H,4-18H2,1-3H3.
What are the key properties of N,N-bis(1-hydroxyethyl)hexadecan-1-amine oxide?
N,N-bis(1-hydroxyethyl)hexadecan-1-amine oxide has a molecular weight of 345.57 g/mol, XLogP of 5.46, 17 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(1-hydroxyethyl)hexadecan-1-amine oxide is sourced from PubChem (CID 87145118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).