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

C28H58N2O4 — CID 122416768

IUPAC2-methyl-2-(1,4,10-trioxa-7,13-diazacyclopentadec-7-ylmethyl)hexadecan-1-ol
SMILESCCCCCCCCCCCCCCC(C)(CO)CN1CCOCCNCCOCCOCC1
InChIInChI=1S/C28H58N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-28(2,27-31)26-30-18-22-32-20-16-29-17-21-33-24-25-34-23-19-30/h29,31H,3-27H2,1-2H3
InChIKeyIKKBPCJEYSPXRX-UHFFFAOYSA-N
MW486.78 g/mol
LogP5.03
Rot. Bonds16

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

2-methyl-2-(1,4,10-trioxa-7,13-diazacyclopentadec-7-ylmethyl)hexadecan-1-ol (PubChem CID 122416768) has the molecular formula C28H58N2O4 and a molecular weight of 486.78 g/mol. Its IUPAC name is 2-methyl-2-(1,4,10-trioxa-7,13-diazacyclopentadec-7-ylmethyl)hexadecan-1-ol.

Molecular Properties

Compound Name2-methyl-2-(1,4,10-trioxa-7,13-diazacyclopentadec-7-ylmethyl)hexadecan-1-ol
PubChem CID122416768
Molecular FormulaC28H58N2O4
Molecular Weight486.78 g/mol
Exact Mass486.44
IUPAC Name2-methyl-2-(1,4,10-trioxa-7,13-diazacyclopentadec-7-ylmethyl)hexadecan-1-ol
SMILESCCCCCCCCCCCCCCC(C)(CO)CN1CCOCCNCCOCCOCC1
InChIInChI=1S/C28H58N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-28(2,27-31)26-30-18-22-32-20-16-29-17-21-33-24-25-34-23-19-30/h29,31H,3-27H2,1-2H3
InChIKeyIKKBPCJEYSPXRX-UHFFFAOYSA-N
XLogP5.03
TPSA63.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.78
LogP ≤ 55.03
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)hexadecan-1-ol?
The IUPAC name of 2-methyl-2-(1,4,10-trioxa-7,13-diazacyclopentadec-7-ylmethyl)hexadecan-1-ol (CID 122416768) is 2-methyl-2-(1,4,10-trioxa-7,13-diazacyclopentadec-7-ylmethyl)hexadecan-1-ol.
What is the SMILES notation for 2-methyl-2-(1,4,10-trioxa-7,13-diazacyclopentadec-7-ylmethyl)hexadecan-1-ol?
The canonical SMILES for 2-methyl-2-(1,4,10-trioxa-7,13-diazacyclopentadec-7-ylmethyl)hexadecan-1-ol is CCCCCCCCCCCCCCC(C)(CO)CN1CCOCCNCCOCCOCC1.
What is the InChIKey of 2-methyl-2-(1,4,10-trioxa-7,13-diazacyclopentadec-7-ylmethyl)hexadecan-1-ol?
The InChIKey is IKKBPCJEYSPXRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H58N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-28(2,27-31)26-30-18-22-32-20-16-29-17-21-33-24-25-34-23-19-30/h29,31H,3-27H2,1-2H3.
What are the key properties of 2-methyl-2-(1,4,10-trioxa-7,13-diazacyclopentadec-7-ylmethyl)hexadecan-1-ol?
2-methyl-2-(1,4,10-trioxa-7,13-diazacyclopentadec-7-ylmethyl)hexadecan-1-ol has a molecular weight of 486.78 g/mol, XLogP of 5.03, 16 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)hexadecan-1-ol is sourced from PubChem (CID 122416768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).