N-trityloct-2-yn-1-imine

C27H27N — CID 15486557

IUPACN-trityloct-2-yn-1-imine
SMILESCCCCCC#C/C=N/C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H27N/c1-2-3-4-5-6-16-23-28-27(24-17-10-7-11-18-24,25-19-12-8-13-20-25)26-21-14-9-15-22-26/h7-15,17-23H,2-5H2,1H3/b28-23+
InChIKeyVWAAIYBOKGQAEA-WEMUOSSPSA-N
MW365.52 g/mol
LogP6.63
Rot. Bonds7

About N-trityloct-2-yn-1-imine

N-trityloct-2-yn-1-imine (PubChem CID 15486557) has the molecular formula C27H27N and a molecular weight of 365.52 g/mol. Its IUPAC name is N-trityloct-2-yn-1-imine.

Molecular Properties

Compound NameN-trityloct-2-yn-1-imine
PubChem CID15486557
Molecular FormulaC27H27N
Molecular Weight365.52 g/mol
Exact Mass365.21
IUPAC NameN-trityloct-2-yn-1-imine
SMILESCCCCCC#C/C=N/C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H27N/c1-2-3-4-5-6-16-23-28-27(24-17-10-7-11-18-24,25-19-12-8-13-20-25)26-21-14-9-15-22-26/h7-15,17-23H,2-5H2,1H3/b28-23+
InChIKeyVWAAIYBOKGQAEA-WEMUOSSPSA-N
XLogP6.63
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.52
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-trityloct-2-yn-1-imine?
The IUPAC name of N-trityloct-2-yn-1-imine (CID 15486557) is N-trityloct-2-yn-1-imine.
What is the SMILES notation for N-trityloct-2-yn-1-imine?
The canonical SMILES for N-trityloct-2-yn-1-imine is CCCCCC#C/C=N/C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of N-trityloct-2-yn-1-imine?
The InChIKey is VWAAIYBOKGQAEA-WEMUOSSPSA-N. The full InChI is InChI=1S/C27H27N/c1-2-3-4-5-6-16-23-28-27(24-17-10-7-11-18-24,25-19-12-8-13-20-25)26-21-14-9-15-22-26/h7-15,17-23H,2-5H2,1H3/b28-23+.
What are the key properties of N-trityloct-2-yn-1-imine?
N-trityloct-2-yn-1-imine has a molecular weight of 365.52 g/mol, XLogP of 6.63, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-trityloct-2-yn-1-imine is sourced from PubChem (CID 15486557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).