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

C27H56N2O4 — CID 122416760

IUPAC2-methyl-2-(1,4,10-trioxa-7,13-diazacyclopentadec-7-ylmethyl)pentadecan-1-ol
SMILESCCCCCCCCCCCCCC(C)(CO)CN1CCOCCNCCOCCOCC1
InChIInChI=1S/C27H56N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-27(2,26-30)25-29-17-21-31-19-15-28-16-20-32-23-24-33-22-18-29/h28,30H,3-26H2,1-2H3
InChIKeyXTZKAOUVANHGBV-UHFFFAOYSA-N
MW472.76 g/mol
LogP4.64
Rot. Bonds15

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

2-methyl-2-(1,4,10-trioxa-7,13-diazacyclopentadec-7-ylmethyl)pentadecan-1-ol (PubChem CID 122416760) has the molecular formula C27H56N2O4 and a molecular weight of 472.76 g/mol. Its IUPAC name is 2-methyl-2-(1,4,10-trioxa-7,13-diazacyclopentadec-7-ylmethyl)pentadecan-1-ol.

Molecular Properties

Compound Name2-methyl-2-(1,4,10-trioxa-7,13-diazacyclopentadec-7-ylmethyl)pentadecan-1-ol
PubChem CID122416760
Molecular FormulaC27H56N2O4
Molecular Weight472.76 g/mol
Exact Mass472.42
IUPAC Name2-methyl-2-(1,4,10-trioxa-7,13-diazacyclopentadec-7-ylmethyl)pentadecan-1-ol
SMILESCCCCCCCCCCCCCC(C)(CO)CN1CCOCCNCCOCCOCC1
InChIInChI=1S/C27H56N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-27(2,26-30)25-29-17-21-31-19-15-28-16-20-32-23-24-33-22-18-29/h28,30H,3-26H2,1-2H3
InChIKeyXTZKAOUVANHGBV-UHFFFAOYSA-N
XLogP4.64
TPSA63.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.76
LogP ≤ 54.64
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)pentadecan-1-ol?
The IUPAC name of 2-methyl-2-(1,4,10-trioxa-7,13-diazacyclopentadec-7-ylmethyl)pentadecan-1-ol (CID 122416760) is 2-methyl-2-(1,4,10-trioxa-7,13-diazacyclopentadec-7-ylmethyl)pentadecan-1-ol.
What is the SMILES notation for 2-methyl-2-(1,4,10-trioxa-7,13-diazacyclopentadec-7-ylmethyl)pentadecan-1-ol?
The canonical SMILES for 2-methyl-2-(1,4,10-trioxa-7,13-diazacyclopentadec-7-ylmethyl)pentadecan-1-ol is CCCCCCCCCCCCCC(C)(CO)CN1CCOCCNCCOCCOCC1.
What is the InChIKey of 2-methyl-2-(1,4,10-trioxa-7,13-diazacyclopentadec-7-ylmethyl)pentadecan-1-ol?
The InChIKey is XTZKAOUVANHGBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H56N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-27(2,26-30)25-29-17-21-31-19-15-28-16-20-32-23-24-33-22-18-29/h28,30H,3-26H2,1-2H3.
What are the key properties of 2-methyl-2-(1,4,10-trioxa-7,13-diazacyclopentadec-7-ylmethyl)pentadecan-1-ol?
2-methyl-2-(1,4,10-trioxa-7,13-diazacyclopentadec-7-ylmethyl)pentadecan-1-ol has a molecular weight of 472.76 g/mol, XLogP of 4.64, 15 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)pentadecan-1-ol is sourced from PubChem (CID 122416760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).