3,4-diamino-3-ethyldocos-13-en-5-one

C24H48N2O — CID 54057384

IUPAC3,4-diamino-3-ethyldocos-13-en-5-one
SMILESCCCCCCCCC=CCCCCCCCC(=O)C(N)C(N)(CC)CC
InChIInChI=1S/C24H48N2O/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(27)23(25)24(26,5-2)6-3/h13-14,23H,4-12,15-21,25-26H2,1-3H3
InChIKeyLXEYXCZOABWMBN-UHFFFAOYSA-N
MW380.66 g/mol
LogP6.44
Rot. Bonds19

About 3,4-diamino-3-ethyldocos-13-en-5-one

3,4-diamino-3-ethyldocos-13-en-5-one (PubChem CID 54057384) has the molecular formula C24H48N2O and a molecular weight of 380.66 g/mol. Its IUPAC name is 3,4-diamino-3-ethyldocos-13-en-5-one.

Molecular Properties

Compound Name3,4-diamino-3-ethyldocos-13-en-5-one
PubChem CID54057384
Molecular FormulaC24H48N2O
Molecular Weight380.66 g/mol
Exact Mass380.38
IUPAC Name3,4-diamino-3-ethyldocos-13-en-5-one
SMILESCCCCCCCCC=CCCCCCCCC(=O)C(N)C(N)(CC)CC
InChIInChI=1S/C24H48N2O/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(27)23(25)24(26,5-2)6-3/h13-14,23H,4-12,15-21,25-26H2,1-3H3
InChIKeyLXEYXCZOABWMBN-UHFFFAOYSA-N
XLogP6.44
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.66
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-diamino-3-ethyldocos-13-en-5-one?
The IUPAC name of 3,4-diamino-3-ethyldocos-13-en-5-one (CID 54057384) is 3,4-diamino-3-ethyldocos-13-en-5-one.
What is the SMILES notation for 3,4-diamino-3-ethyldocos-13-en-5-one?
The canonical SMILES for 3,4-diamino-3-ethyldocos-13-en-5-one is CCCCCCCCC=CCCCCCCCC(=O)C(N)C(N)(CC)CC.
What is the InChIKey of 3,4-diamino-3-ethyldocos-13-en-5-one?
The InChIKey is LXEYXCZOABWMBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H48N2O/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(27)23(25)24(26,5-2)6-3/h13-14,23H,4-12,15-21,25-26H2,1-3H3.
What are the key properties of 3,4-diamino-3-ethyldocos-13-en-5-one?
3,4-diamino-3-ethyldocos-13-en-5-one has a molecular weight of 380.66 g/mol, XLogP of 6.44, 19 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diamino-3-ethyldocos-13-en-5-one is sourced from PubChem (CID 54057384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).