N-(2,2-dihydroxyethyl)hexacosan-1-amine oxide

C28H59NO3 — CID 139792359

IUPACN-(2,2-dihydroxyethyl)hexacosan-1-amine oxide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC[NH+]([O-])CC(O)O
InChIInChI=1S/C28H59NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-29(32)27-28(30)31/h28-31H,2-27H2,1H3
InChIKeyVOMXLBTVZGWXMD-UHFFFAOYSA-N
MW457.78 g/mol
LogP7.06
Rot. Bonds27

About N-(2,2-dihydroxyethyl)hexacosan-1-amine oxide

N-(2,2-dihydroxyethyl)hexacosan-1-amine oxide (PubChem CID 139792359) has the molecular formula C28H59NO3 and a molecular weight of 457.78 g/mol. Its IUPAC name is N-(2,2-dihydroxyethyl)hexacosan-1-amine oxide.

Molecular Properties

Compound NameN-(2,2-dihydroxyethyl)hexacosan-1-amine oxide
PubChem CID139792359
Molecular FormulaC28H59NO3
Molecular Weight457.78 g/mol
Exact Mass457.45
IUPAC NameN-(2,2-dihydroxyethyl)hexacosan-1-amine oxide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC[NH+]([O-])CC(O)O
InChIInChI=1S/C28H59NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-29(32)27-28(30)31/h28-31H,2-27H2,1H3
InChIKeyVOMXLBTVZGWXMD-UHFFFAOYSA-N
XLogP7.06
TPSA67.96 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds27
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.78
LogP ≤ 57.06
H-Bond Donors ≤ 53
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'}

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Related Compounds

N-dodecyldodecan-1-amine oxide
CID 22112105
N-propylpentadecan-1-amine oxide
CID 174870712
N-propyloctadecan-1-amine oxide
CID 87073468
dodecane;N-propylpropan-1-amine oxide
CID 174371620
(Z)-N-[(Z)-octadec-9-enyl]octadec-9-en-1-amine oxide
CID 139805928
octane;propan-2-ol
CID 160746796
decane;dodecane-1,1-diol
CID 162011285
tetradecane-1,1-diol;tridecane-1,1-diol
CID 87487679
nonacosane-1,1-diol
CID 23066924
heptane-1,1-diol;hexane-1,1-diol
CID 161393558
8-methyl-N-propylnonan-1-amine oxide
CID 140968134
CID 172691644
CID 172691644

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dihydroxyethyl)hexacosan-1-amine oxide?
The IUPAC name of N-(2,2-dihydroxyethyl)hexacosan-1-amine oxide (CID 139792359) is N-(2,2-dihydroxyethyl)hexacosan-1-amine oxide.
What is the SMILES notation for N-(2,2-dihydroxyethyl)hexacosan-1-amine oxide?
The canonical SMILES for N-(2,2-dihydroxyethyl)hexacosan-1-amine oxide is CCCCCCCCCCCCCCCCCCCCCCCCCC[NH+]([O-])CC(O)O.
What is the InChIKey of N-(2,2-dihydroxyethyl)hexacosan-1-amine oxide?
The InChIKey is VOMXLBTVZGWXMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H59NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-29(32)27-28(30)31/h28-31H,2-27H2,1H3.
What are the key properties of N-(2,2-dihydroxyethyl)hexacosan-1-amine oxide?
N-(2,2-dihydroxyethyl)hexacosan-1-amine oxide has a molecular weight of 457.78 g/mol, XLogP of 7.06, 27 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dihydroxyethyl)hexacosan-1-amine oxide is sourced from PubChem (CID 139792359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).