1,3,5-tris(2-prop-2-ynoxyethyl)-1,3,5-triazinane

C18H27N3O3 — CID 71420386

IUPAC1,3,5-tris(2-prop-2-ynoxyethyl)-1,3,5-triazinane
SMILESC#CCOCCN1CN(CCOCC#C)CN(CCOCC#C)C1
InChIInChI=1S/C18H27N3O3/c1-4-10-22-13-7-19-16-20(8-14-23-11-5-2)18-21(17-19)9-15-24-12-6-3/h1-3H,7-18H2
InChIKeyYHVAAEXUYUFBTP-UHFFFAOYSA-N
MW333.43 g/mol
LogP-0.27
Rot. Bonds12

About 1,3,5-tris(2-prop-2-ynoxyethyl)-1,3,5-triazinane

1,3,5-tris(2-prop-2-ynoxyethyl)-1,3,5-triazinane (PubChem CID 71420386) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is 1,3,5-tris(2-prop-2-ynoxyethyl)-1,3,5-triazinane.

Molecular Properties

Compound Name1,3,5-tris(2-prop-2-ynoxyethyl)-1,3,5-triazinane
PubChem CID71420386
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Name1,3,5-tris(2-prop-2-ynoxyethyl)-1,3,5-triazinane
SMILESC#CCOCCN1CN(CCOCC#C)CN(CCOCC#C)C1
InChIInChI=1S/C18H27N3O3/c1-4-10-22-13-7-19-16-20(8-14-23-11-5-2)18-21(17-19)9-15-24-12-6-3/h1-3H,7-18H2
InChIKeyYHVAAEXUYUFBTP-UHFFFAOYSA-N
XLogP-0.27
TPSA37.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 5-0.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3,5-tris(2-prop-2-ynoxyethyl)-1,3,5-triazinane?
The IUPAC name of 1,3,5-tris(2-prop-2-ynoxyethyl)-1,3,5-triazinane (CID 71420386) is 1,3,5-tris(2-prop-2-ynoxyethyl)-1,3,5-triazinane.
What is the SMILES notation for 1,3,5-tris(2-prop-2-ynoxyethyl)-1,3,5-triazinane?
The canonical SMILES for 1,3,5-tris(2-prop-2-ynoxyethyl)-1,3,5-triazinane is C#CCOCCN1CN(CCOCC#C)CN(CCOCC#C)C1.
What is the InChIKey of 1,3,5-tris(2-prop-2-ynoxyethyl)-1,3,5-triazinane?
The InChIKey is YHVAAEXUYUFBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-4-10-22-13-7-19-16-20(8-14-23-11-5-2)18-21(17-19)9-15-24-12-6-3/h1-3H,7-18H2.
What are the key properties of 1,3,5-tris(2-prop-2-ynoxyethyl)-1,3,5-triazinane?
1,3,5-tris(2-prop-2-ynoxyethyl)-1,3,5-triazinane has a molecular weight of 333.43 g/mol, XLogP of -0.27, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tris(2-prop-2-ynoxyethyl)-1,3,5-triazinane is sourced from PubChem (CID 71420386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).