2-methyl-2-(1,4,10-trioxa-7,13-diazacyclopentadec-7-ylmethyl)tetradecan-1-ol

C26H54N2O4 — CID 122416758

IUPAC2-methyl-2-(1,4,10-trioxa-7,13-diazacyclopentadec-7-ylmethyl)tetradecan-1-ol
SMILESCCCCCCCCCCCCC(C)(CO)CN1CCOCCNCCOCCOCC1
InChIInChI=1S/C26H54N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-26(2,25-29)24-28-16-20-30-18-14-27-15-19-31-22-23-32-21-17-28/h27,29H,3-25H2,1-2H3
InChIKeyPDFVTAPYCAEMAF-UHFFFAOYSA-N
MW458.73 g/mol
LogP4.25
Rot. Bonds14

About 2-methyl-2-(1,4,10-trioxa-7,13-diazacyclopentadec-7-ylmethyl)tetradecan-1-ol

2-methyl-2-(1,4,10-trioxa-7,13-diazacyclopentadec-7-ylmethyl)tetradecan-1-ol (PubChem CID 122416758) has the molecular formula C26H54N2O4 and a molecular weight of 458.73 g/mol. Its IUPAC name is 2-methyl-2-(1,4,10-trioxa-7,13-diazacyclopentadec-7-ylmethyl)tetradecan-1-ol.

Molecular Properties

Compound Name2-methyl-2-(1,4,10-trioxa-7,13-diazacyclopentadec-7-ylmethyl)tetradecan-1-ol
PubChem CID122416758
Molecular FormulaC26H54N2O4
Molecular Weight458.73 g/mol
Exact Mass458.41
IUPAC Name2-methyl-2-(1,4,10-trioxa-7,13-diazacyclopentadec-7-ylmethyl)tetradecan-1-ol
SMILESCCCCCCCCCCCCC(C)(CO)CN1CCOCCNCCOCCOCC1
InChIInChI=1S/C26H54N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-26(2,25-29)24-28-16-20-30-18-14-27-15-19-31-22-23-32-21-17-28/h27,29H,3-25H2,1-2H3
InChIKeyPDFVTAPYCAEMAF-UHFFFAOYSA-N
XLogP4.25
TPSA63.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.73
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2-methyl-2-(1,4,10-trioxa-7,13-diazacyclopentadec-7-ylmethyl)tetradecan-1-ol?
The IUPAC name of 2-methyl-2-(1,4,10-trioxa-7,13-diazacyclopentadec-7-ylmethyl)tetradecan-1-ol (CID 122416758) is 2-methyl-2-(1,4,10-trioxa-7,13-diazacyclopentadec-7-ylmethyl)tetradecan-1-ol.
What is the SMILES notation for 2-methyl-2-(1,4,10-trioxa-7,13-diazacyclopentadec-7-ylmethyl)tetradecan-1-ol?
The canonical SMILES for 2-methyl-2-(1,4,10-trioxa-7,13-diazacyclopentadec-7-ylmethyl)tetradecan-1-ol is CCCCCCCCCCCCC(C)(CO)CN1CCOCCNCCOCCOCC1.
What is the InChIKey of 2-methyl-2-(1,4,10-trioxa-7,13-diazacyclopentadec-7-ylmethyl)tetradecan-1-ol?
The InChIKey is PDFVTAPYCAEMAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H54N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-26(2,25-29)24-28-16-20-30-18-14-27-15-19-31-22-23-32-21-17-28/h27,29H,3-25H2,1-2H3.
What are the key properties of 2-methyl-2-(1,4,10-trioxa-7,13-diazacyclopentadec-7-ylmethyl)tetradecan-1-ol?
2-methyl-2-(1,4,10-trioxa-7,13-diazacyclopentadec-7-ylmethyl)tetradecan-1-ol has a molecular weight of 458.73 g/mol, XLogP of 4.25, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(1,4,10-trioxa-7,13-diazacyclopentadec-7-ylmethyl)tetradecan-1-ol is sourced from PubChem (CID 122416758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).