3-iminoicosane-1,1-diol

C20H41NO2 — CID 57301319

IUPAC3-iminoicosane-1,1-diol
SMILES[H]/N=C(\CCCCCCCCCCCCCCCCC)CC(O)O
InChIInChI=1S/C20H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(21)18-20(22)23/h20-23H,2-18H2,1H3/b21-19+
InChIKeyKIFJZMHXOQXEJQ-XUTLUUPISA-N
MW327.55 g/mol
LogP5.97
Rot. Bonds18

About 3-iminoicosane-1,1-diol

3-iminoicosane-1,1-diol (PubChem CID 57301319) has the molecular formula C20H41NO2 and a molecular weight of 327.55 g/mol. Its IUPAC name is 3-iminoicosane-1,1-diol.

Molecular Properties

Compound Name3-iminoicosane-1,1-diol
PubChem CID57301319
Molecular FormulaC20H41NO2
Molecular Weight327.55 g/mol
Exact Mass327.31
IUPAC Name3-iminoicosane-1,1-diol
SMILES[H]/N=C(\CCCCCCCCCCCCCCCCC)CC(O)O
InChIInChI=1S/C20H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(21)18-20(22)23/h20-23H,2-18H2,1H3/b21-19+
InChIKeyKIFJZMHXOQXEJQ-XUTLUUPISA-N
XLogP5.97
TPSA64.31 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.55
LogP ≤ 55.97
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': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-iminoicosane-1,1-diol?
The IUPAC name of 3-iminoicosane-1,1-diol (CID 57301319) is 3-iminoicosane-1,1-diol.
What is the SMILES notation for 3-iminoicosane-1,1-diol?
The canonical SMILES for 3-iminoicosane-1,1-diol is [H]/N=C(\CCCCCCCCCCCCCCCCC)CC(O)O.
What is the InChIKey of 3-iminoicosane-1,1-diol?
The InChIKey is KIFJZMHXOQXEJQ-XUTLUUPISA-N. The full InChI is InChI=1S/C20H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(21)18-20(22)23/h20-23H,2-18H2,1H3/b21-19+.
What are the key properties of 3-iminoicosane-1,1-diol?
3-iminoicosane-1,1-diol has a molecular weight of 327.55 g/mol, XLogP of 5.97, 18 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iminoicosane-1,1-diol is sourced from PubChem (CID 57301319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).