1,3-didodecyl-1,3-diazinane

C28H58N2 — CID 20570253

IUPAC1,3-didodecyl-1,3-diazinane
SMILESCCCCCCCCCCCCN1CCCN(CCCCCCCCCCCC)C1
InChIInChI=1S/C28H58N2/c1-3-5-7-9-11-13-15-17-19-21-24-29-26-23-27-30(28-29)25-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3
InChIKeyCSMFFPADQNMRLV-UHFFFAOYSA-N
MW422.79 g/mol
LogP8.79
Rot. Bonds22

About 1,3-didodecyl-1,3-diazinane

1,3-didodecyl-1,3-diazinane (PubChem CID 20570253) has the molecular formula C28H58N2 and a molecular weight of 422.79 g/mol. Its IUPAC name is 1,3-didodecyl-1,3-diazinane.

Molecular Properties

Compound Name1,3-didodecyl-1,3-diazinane
PubChem CID20570253
Molecular FormulaC28H58N2
Molecular Weight422.79 g/mol
Exact Mass422.46
IUPAC Name1,3-didodecyl-1,3-diazinane
SMILESCCCCCCCCCCCCN1CCCN(CCCCCCCCCCCC)C1
InChIInChI=1S/C28H58N2/c1-3-5-7-9-11-13-15-17-19-21-24-29-26-23-27-30(28-29)25-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3
InChIKeyCSMFFPADQNMRLV-UHFFFAOYSA-N
XLogP8.79
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.79
LogP ≤ 58.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-didodecyl-1,3-diazinane?
The IUPAC name of 1,3-didodecyl-1,3-diazinane (CID 20570253) is 1,3-didodecyl-1,3-diazinane.
What is the SMILES notation for 1,3-didodecyl-1,3-diazinane?
The canonical SMILES for 1,3-didodecyl-1,3-diazinane is CCCCCCCCCCCCN1CCCN(CCCCCCCCCCCC)C1.
What is the InChIKey of 1,3-didodecyl-1,3-diazinane?
The InChIKey is CSMFFPADQNMRLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H58N2/c1-3-5-7-9-11-13-15-17-19-21-24-29-26-23-27-30(28-29)25-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3.
What are the key properties of 1,3-didodecyl-1,3-diazinane?
1,3-didodecyl-1,3-diazinane has a molecular weight of 422.79 g/mol, XLogP of 8.79, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-didodecyl-1,3-diazinane is sourced from PubChem (CID 20570253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).