1-hexadecan-2-yloxy-N,N,N',N'-tetramethylpropane-1,3-diamine oxide

C23H50N2O3 — CID 121468698

IUPAC1-hexadecan-2-yloxy-N,N,N',N'-tetramethylpropane-1,3-diamine oxide
SMILESCCCCCCCCCCCCCCC(C)OC(CC[N+](C)(C)[O-])[N+](C)(C)[O-]
InChIInChI=1S/C23H50N2O3/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-22(2)28-23(25(5,6)27)20-21-24(3,4)26/h22-23H,7-21H2,1-6H3
InChIKeyVHAJNRKQMBDEPM-UHFFFAOYSA-N
MW402.66 g/mol
LogP6.35
Rot. Bonds19

About 1-hexadecan-2-yloxy-N,N,N',N'-tetramethylpropane-1,3-diamine oxide

1-hexadecan-2-yloxy-N,N,N',N'-tetramethylpropane-1,3-diamine oxide (PubChem CID 121468698) has the molecular formula C23H50N2O3 and a molecular weight of 402.66 g/mol. Its IUPAC name is 1-hexadecan-2-yloxy-N,N,N',N'-tetramethylpropane-1,3-diamine oxide.

Molecular Properties

Compound Name1-hexadecan-2-yloxy-N,N,N',N'-tetramethylpropane-1,3-diamine oxide
PubChem CID121468698
Molecular FormulaC23H50N2O3
Molecular Weight402.66 g/mol
Exact Mass402.38
IUPAC Name1-hexadecan-2-yloxy-N,N,N',N'-tetramethylpropane-1,3-diamine oxide
SMILESCCCCCCCCCCCCCCC(C)OC(CC[N+](C)(C)[O-])[N+](C)(C)[O-]
InChIInChI=1S/C23H50N2O3/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-22(2)28-23(25(5,6)27)20-21-24(3,4)26/h22-23H,7-21H2,1-6H3
InChIKeyVHAJNRKQMBDEPM-UHFFFAOYSA-N
XLogP6.35
TPSA55.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.66
LogP ≤ 56.35
H-Bond Donors ≤ 50
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

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CID 141082874
2-(trifluoromethoxy)undecane
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CID 142533221
2-octan-2-yloxyoctane;propane-1,2-diol
CID 174594083
2-(1-methoxyethoxy)dodecane
CID 121368896
N,N-dimethyldecan-1-amine oxide;dihydrate
CID 22556484
(Z)-19-[(Z)-icos-11-en-2-yl]oxyicos-9-ene
CID 88819107
N-methyl-N-tetradecylheptadecan-2-amine oxide
CID 88638529
trimethyl-[2-[2-[3-(3-octadecan-2-yloxybutoxy)propoxy]ethoxy]ethyl]azanium chloride
CID 88644934
N,N-dimethyltetradecan-3-amine oxide
CID 88695896
trimethyl(propyl)azanium;trimethyl(tetradecan-2-yloxy)azanium;dichloride
CID 141319254
triethyl-[2-hexadecan-2-yloxy-3-(triethylazaniumyl)propyl]azanium dichloride
CID 87295587

Frequently Asked Questions

What is the IUPAC name of 1-hexadecan-2-yloxy-N,N,N',N'-tetramethylpropane-1,3-diamine oxide?
The IUPAC name of 1-hexadecan-2-yloxy-N,N,N',N'-tetramethylpropane-1,3-diamine oxide (CID 121468698) is 1-hexadecan-2-yloxy-N,N,N',N'-tetramethylpropane-1,3-diamine oxide.
What is the SMILES notation for 1-hexadecan-2-yloxy-N,N,N',N'-tetramethylpropane-1,3-diamine oxide?
The canonical SMILES for 1-hexadecan-2-yloxy-N,N,N',N'-tetramethylpropane-1,3-diamine oxide is CCCCCCCCCCCCCCC(C)OC(CC[N+](C)(C)[O-])[N+](C)(C)[O-].
What is the InChIKey of 1-hexadecan-2-yloxy-N,N,N',N'-tetramethylpropane-1,3-diamine oxide?
The InChIKey is VHAJNRKQMBDEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H50N2O3/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-22(2)28-23(25(5,6)27)20-21-24(3,4)26/h22-23H,7-21H2,1-6H3.
What are the key properties of 1-hexadecan-2-yloxy-N,N,N',N'-tetramethylpropane-1,3-diamine oxide?
1-hexadecan-2-yloxy-N,N,N',N'-tetramethylpropane-1,3-diamine oxide has a molecular weight of 402.66 g/mol, XLogP of 6.35, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexadecan-2-yloxy-N,N,N',N'-tetramethylpropane-1,3-diamine oxide is sourced from PubChem (CID 121468698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).