3-docosa-4,7,10,13,16,19-hexaenoxypropan-1-amine

C25H41NO — CID 123859745

IUPAC3-docosa-4,7,10,13,16,19-hexaenoxypropan-1-amine
SMILESCCC=CCC=CCC=CCC=CCC=CCC=CCCCOCCCN
InChIInChI=1S/C25H41NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-27-25-22-23-26/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-26H2,1H3
InChIKeyQIBOTBJLDVAQIL-UHFFFAOYSA-N
MW371.61 g/mol
LogP6.83
Rot. Bonds18

About 3-docosa-4,7,10,13,16,19-hexaenoxypropan-1-amine

3-docosa-4,7,10,13,16,19-hexaenoxypropan-1-amine (PubChem CID 123859745) has the molecular formula C25H41NO and a molecular weight of 371.61 g/mol. Its IUPAC name is 3-docosa-4,7,10,13,16,19-hexaenoxypropan-1-amine.

Molecular Properties

Compound Name3-docosa-4,7,10,13,16,19-hexaenoxypropan-1-amine
PubChem CID123859745
Molecular FormulaC25H41NO
Molecular Weight371.61 g/mol
Exact Mass371.32
IUPAC Name3-docosa-4,7,10,13,16,19-hexaenoxypropan-1-amine
SMILESCCC=CCC=CCC=CCC=CCC=CCC=CCCCOCCCN
InChIInChI=1S/C25H41NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-27-25-22-23-26/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-26H2,1H3
InChIKeyQIBOTBJLDVAQIL-UHFFFAOYSA-N
XLogP6.83
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.61
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-docosa-4,7,10,13,16,19-hexaenoxypropan-1-amine?
The IUPAC name of 3-docosa-4,7,10,13,16,19-hexaenoxypropan-1-amine (CID 123859745) is 3-docosa-4,7,10,13,16,19-hexaenoxypropan-1-amine.
What is the SMILES notation for 3-docosa-4,7,10,13,16,19-hexaenoxypropan-1-amine?
The canonical SMILES for 3-docosa-4,7,10,13,16,19-hexaenoxypropan-1-amine is CCC=CCC=CCC=CCC=CCC=CCC=CCCCOCCCN.
What is the InChIKey of 3-docosa-4,7,10,13,16,19-hexaenoxypropan-1-amine?
The InChIKey is QIBOTBJLDVAQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-27-25-22-23-26/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-26H2,1H3.
What are the key properties of 3-docosa-4,7,10,13,16,19-hexaenoxypropan-1-amine?
3-docosa-4,7,10,13,16,19-hexaenoxypropan-1-amine has a molecular weight of 371.61 g/mol, XLogP of 6.83, 18 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-docosa-4,7,10,13,16,19-hexaenoxypropan-1-amine is sourced from PubChem (CID 123859745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).