1,3,5-tris(2-ethylhexyl)-1,3,5-triazinane

C27H57N3 — CID 11467348

IUPAC1,3,5-tris(2-ethylhexyl)-1,3,5-triazinane
SMILESCCCCC(CC)CN1CN(CC(CC)CCCC)CN(CC(CC)CCCC)C1
InChIInChI=1S/C27H57N3/c1-7-13-16-25(10-4)19-28-22-29(20-26(11-5)17-14-8-2)24-30(23-28)21-27(12-6)18-15-9-3/h25-27H,7-24H2,1-6H3
InChIKeyIOOQZUUFSICDQX-UHFFFAOYSA-N
MW423.77 g/mol
LogP7.43
Rot. Bonds18

About 1,3,5-tris(2-ethylhexyl)-1,3,5-triazinane

1,3,5-tris(2-ethylhexyl)-1,3,5-triazinane (PubChem CID 11467348) has the molecular formula C27H57N3 and a molecular weight of 423.77 g/mol. Its IUPAC name is 1,3,5-tris(2-ethylhexyl)-1,3,5-triazinane.

Molecular Properties

Compound Name1,3,5-tris(2-ethylhexyl)-1,3,5-triazinane
PubChem CID11467348
Molecular FormulaC27H57N3
Molecular Weight423.77 g/mol
Exact Mass423.46
IUPAC Name1,3,5-tris(2-ethylhexyl)-1,3,5-triazinane
SMILESCCCCC(CC)CN1CN(CC(CC)CCCC)CN(CC(CC)CCCC)C1
InChIInChI=1S/C27H57N3/c1-7-13-16-25(10-4)19-28-22-29(20-26(11-5)17-14-8-2)24-30(23-28)21-27(12-6)18-15-9-3/h25-27H,7-24H2,1-6H3
InChIKeyIOOQZUUFSICDQX-UHFFFAOYSA-N
XLogP7.43
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.77
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,3,5-tris(2-ethylhexyl)-1,3,5-triazinane?
The IUPAC name of 1,3,5-tris(2-ethylhexyl)-1,3,5-triazinane (CID 11467348) is 1,3,5-tris(2-ethylhexyl)-1,3,5-triazinane.
What is the SMILES notation for 1,3,5-tris(2-ethylhexyl)-1,3,5-triazinane?
The canonical SMILES for 1,3,5-tris(2-ethylhexyl)-1,3,5-triazinane is CCCCC(CC)CN1CN(CC(CC)CCCC)CN(CC(CC)CCCC)C1.
What is the InChIKey of 1,3,5-tris(2-ethylhexyl)-1,3,5-triazinane?
The InChIKey is IOOQZUUFSICDQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H57N3/c1-7-13-16-25(10-4)19-28-22-29(20-26(11-5)17-14-8-2)24-30(23-28)21-27(12-6)18-15-9-3/h25-27H,7-24H2,1-6H3.
What are the key properties of 1,3,5-tris(2-ethylhexyl)-1,3,5-triazinane?
1,3,5-tris(2-ethylhexyl)-1,3,5-triazinane has a molecular weight of 423.77 g/mol, XLogP of 7.43, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tris(2-ethylhexyl)-1,3,5-triazinane is sourced from PubChem (CID 11467348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).