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

C25H52N2O4 — CID 122416754

IUPAC2-methyl-2-(1,4,10-trioxa-7,13-diazacyclopentadec-7-ylmethyl)tridecan-1-ol
SMILESCCCCCCCCCCCC(C)(CO)CN1CCOCCNCCOCCOCC1
InChIInChI=1S/C25H52N2O4/c1-3-4-5-6-7-8-9-10-11-12-25(2,24-28)23-27-15-19-29-17-13-26-14-18-30-21-22-31-20-16-27/h26,28H,3-24H2,1-2H3
InChIKeyOKXSDAPPKFQYDJ-UHFFFAOYSA-N
MW444.70 g/mol
LogP3.86
Rot. Bonds13

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

2-methyl-2-(1,4,10-trioxa-7,13-diazacyclopentadec-7-ylmethyl)tridecan-1-ol (PubChem CID 122416754) has the molecular formula C25H52N2O4 and a molecular weight of 444.70 g/mol. Its IUPAC name is 2-methyl-2-(1,4,10-trioxa-7,13-diazacyclopentadec-7-ylmethyl)tridecan-1-ol.

Molecular Properties

Compound Name2-methyl-2-(1,4,10-trioxa-7,13-diazacyclopentadec-7-ylmethyl)tridecan-1-ol
PubChem CID122416754
Molecular FormulaC25H52N2O4
Molecular Weight444.70 g/mol
Exact Mass444.39
IUPAC Name2-methyl-2-(1,4,10-trioxa-7,13-diazacyclopentadec-7-ylmethyl)tridecan-1-ol
SMILESCCCCCCCCCCCC(C)(CO)CN1CCOCCNCCOCCOCC1
InChIInChI=1S/C25H52N2O4/c1-3-4-5-6-7-8-9-10-11-12-25(2,24-28)23-27-15-19-29-17-13-26-14-18-30-21-22-31-20-16-27/h26,28H,3-24H2,1-2H3
InChIKeyOKXSDAPPKFQYDJ-UHFFFAOYSA-N
XLogP3.86
TPSA63.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.70
LogP ≤ 53.86
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)tridecan-1-ol?
The IUPAC name of 2-methyl-2-(1,4,10-trioxa-7,13-diazacyclopentadec-7-ylmethyl)tridecan-1-ol (CID 122416754) is 2-methyl-2-(1,4,10-trioxa-7,13-diazacyclopentadec-7-ylmethyl)tridecan-1-ol.
What is the SMILES notation for 2-methyl-2-(1,4,10-trioxa-7,13-diazacyclopentadec-7-ylmethyl)tridecan-1-ol?
The canonical SMILES for 2-methyl-2-(1,4,10-trioxa-7,13-diazacyclopentadec-7-ylmethyl)tridecan-1-ol is CCCCCCCCCCCC(C)(CO)CN1CCOCCNCCOCCOCC1.
What is the InChIKey of 2-methyl-2-(1,4,10-trioxa-7,13-diazacyclopentadec-7-ylmethyl)tridecan-1-ol?
The InChIKey is OKXSDAPPKFQYDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H52N2O4/c1-3-4-5-6-7-8-9-10-11-12-25(2,24-28)23-27-15-19-29-17-13-26-14-18-30-21-22-31-20-16-27/h26,28H,3-24H2,1-2H3.
What are the key properties of 2-methyl-2-(1,4,10-trioxa-7,13-diazacyclopentadec-7-ylmethyl)tridecan-1-ol?
2-methyl-2-(1,4,10-trioxa-7,13-diazacyclopentadec-7-ylmethyl)tridecan-1-ol has a molecular weight of 444.70 g/mol, XLogP of 3.86, 13 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)tridecan-1-ol is sourced from PubChem (CID 122416754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).