N-ethyl-N,3-dihydroxy-3-tridecoxypropan-1-amine oxide

C18H39NO4 — CID 88732216

IUPACN-ethyl-N,3-dihydroxy-3-tridecoxypropan-1-amine oxide
SMILESCCCCCCCCCCCCCOC(O)CC[N+]([O-])(O)CC
InChIInChI=1S/C18H39NO4/c1-3-5-6-7-8-9-10-11-12-13-14-17-23-18(20)15-16-19(21,22)4-2/h18,20-21H,3-17H2,1-2H3
InChIKeyVQLGENLFKHUTEI-UHFFFAOYSA-N
MW333.51 g/mol
LogP4.75
Rot. Bonds17

About N-ethyl-N,3-dihydroxy-3-tridecoxypropan-1-amine oxide

N-ethyl-N,3-dihydroxy-3-tridecoxypropan-1-amine oxide (PubChem CID 88732216) has the molecular formula C18H39NO4 and a molecular weight of 333.51 g/mol. Its IUPAC name is N-ethyl-N,3-dihydroxy-3-tridecoxypropan-1-amine oxide.

Molecular Properties

Compound NameN-ethyl-N,3-dihydroxy-3-tridecoxypropan-1-amine oxide
PubChem CID88732216
Molecular FormulaC18H39NO4
Molecular Weight333.51 g/mol
Exact Mass333.29
IUPAC NameN-ethyl-N,3-dihydroxy-3-tridecoxypropan-1-amine oxide
SMILESCCCCCCCCCCCCCOC(O)CC[N+]([O-])(O)CC
InChIInChI=1S/C18H39NO4/c1-3-5-6-7-8-9-10-11-12-13-14-17-23-18(20)15-16-19(21,22)4-2/h18,20-21H,3-17H2,1-2H3
InChIKeyVQLGENLFKHUTEI-UHFFFAOYSA-N
XLogP4.75
TPSA72.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.51
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-undecoxybutan-1-ol
CID 139971924
1-(4-hexoxybutoxy)butan-1-ol
CID 141002472
1-icosoxybutane-1,4-diol
CID 175387447
1-dodecoxy-3-sulfanylpropan-1-ol
CID 170259722
ethyl-(2-hydroxy-2-pentoxyethyl)-dimethylazanium
CID 175240899
1-undecoxypropan-1-ol
CID 139971923
1-heptoxypropan-1-ol
CID 19598529
3-chloro-1-pentoxypropan-1-ol
CID 174943404
3-amino-1-pentoxypropan-1-ol;pentan-1-amine
CID 88847262
1-(2-heptadecoxyethoxy)hexadecan-1-ol
CID 164522855
1-hexadecoxypropane-1,2,3-triol
CID 22599446
icosoxymethanediol
CID 175975847

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N,3-dihydroxy-3-tridecoxypropan-1-amine oxide?
The IUPAC name of N-ethyl-N,3-dihydroxy-3-tridecoxypropan-1-amine oxide (CID 88732216) is N-ethyl-N,3-dihydroxy-3-tridecoxypropan-1-amine oxide.
What is the SMILES notation for N-ethyl-N,3-dihydroxy-3-tridecoxypropan-1-amine oxide?
The canonical SMILES for N-ethyl-N,3-dihydroxy-3-tridecoxypropan-1-amine oxide is CCCCCCCCCCCCCOC(O)CC[N+]([O-])(O)CC.
What is the InChIKey of N-ethyl-N,3-dihydroxy-3-tridecoxypropan-1-amine oxide?
The InChIKey is VQLGENLFKHUTEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H39NO4/c1-3-5-6-7-8-9-10-11-12-13-14-17-23-18(20)15-16-19(21,22)4-2/h18,20-21H,3-17H2,1-2H3.
What are the key properties of N-ethyl-N,3-dihydroxy-3-tridecoxypropan-1-amine oxide?
N-ethyl-N,3-dihydroxy-3-tridecoxypropan-1-amine oxide has a molecular weight of 333.51 g/mol, XLogP of 4.75, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N,3-dihydroxy-3-tridecoxypropan-1-amine oxide is sourced from PubChem (CID 88732216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).