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

C22H46N2O4 — CID 122416746

IUPAC2-methyl-2-(1,4,10-trioxa-7,13-diazacyclopentadec-7-ylmethyl)decan-1-ol
SMILESCCCCCCCCC(C)(CO)CN1CCOCCNCCOCCOCC1
InChIInChI=1S/C22H46N2O4/c1-3-4-5-6-7-8-9-22(2,21-25)20-24-12-16-26-14-10-23-11-15-27-18-19-28-17-13-24/h23,25H,3-21H2,1-2H3
InChIKeyBTNQWLCJUNCLGL-UHFFFAOYSA-N
MW402.62 g/mol
LogP2.69
Rot. Bonds10

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

2-methyl-2-(1,4,10-trioxa-7,13-diazacyclopentadec-7-ylmethyl)decan-1-ol (PubChem CID 122416746) has the molecular formula C22H46N2O4 and a molecular weight of 402.62 g/mol. Its IUPAC name is 2-methyl-2-(1,4,10-trioxa-7,13-diazacyclopentadec-7-ylmethyl)decan-1-ol.

Molecular Properties

Compound Name2-methyl-2-(1,4,10-trioxa-7,13-diazacyclopentadec-7-ylmethyl)decan-1-ol
PubChem CID122416746
Molecular FormulaC22H46N2O4
Molecular Weight402.62 g/mol
Exact Mass402.35
IUPAC Name2-methyl-2-(1,4,10-trioxa-7,13-diazacyclopentadec-7-ylmethyl)decan-1-ol
SMILESCCCCCCCCC(C)(CO)CN1CCOCCNCCOCCOCC1
InChIInChI=1S/C22H46N2O4/c1-3-4-5-6-7-8-9-22(2,21-25)20-24-12-16-26-14-10-23-11-15-27-18-19-28-17-13-24/h23,25H,3-21H2,1-2H3
InChIKeyBTNQWLCJUNCLGL-UHFFFAOYSA-N
XLogP2.69
TPSA63.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.62
LogP ≤ 52.69
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)decan-1-ol?
The IUPAC name of 2-methyl-2-(1,4,10-trioxa-7,13-diazacyclopentadec-7-ylmethyl)decan-1-ol (CID 122416746) is 2-methyl-2-(1,4,10-trioxa-7,13-diazacyclopentadec-7-ylmethyl)decan-1-ol.
What is the SMILES notation for 2-methyl-2-(1,4,10-trioxa-7,13-diazacyclopentadec-7-ylmethyl)decan-1-ol?
The canonical SMILES for 2-methyl-2-(1,4,10-trioxa-7,13-diazacyclopentadec-7-ylmethyl)decan-1-ol is CCCCCCCCC(C)(CO)CN1CCOCCNCCOCCOCC1.
What is the InChIKey of 2-methyl-2-(1,4,10-trioxa-7,13-diazacyclopentadec-7-ylmethyl)decan-1-ol?
The InChIKey is BTNQWLCJUNCLGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H46N2O4/c1-3-4-5-6-7-8-9-22(2,21-25)20-24-12-16-26-14-10-23-11-15-27-18-19-28-17-13-24/h23,25H,3-21H2,1-2H3.
What are the key properties of 2-methyl-2-(1,4,10-trioxa-7,13-diazacyclopentadec-7-ylmethyl)decan-1-ol?
2-methyl-2-(1,4,10-trioxa-7,13-diazacyclopentadec-7-ylmethyl)decan-1-ol has a molecular weight of 402.62 g/mol, XLogP of 2.69, 10 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)decan-1-ol is sourced from PubChem (CID 122416746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).