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

C23H48N2O4 — CID 122416748

IUPAC2-methyl-2-(1,4,10-trioxa-7,13-diazacyclopentadec-7-ylmethyl)undecan-1-ol
SMILESCCCCCCCCCC(C)(CO)CN1CCOCCNCCOCCOCC1
InChIInChI=1S/C23H48N2O4/c1-3-4-5-6-7-8-9-10-23(2,22-26)21-25-13-17-27-15-11-24-12-16-28-19-20-29-18-14-25/h24,26H,3-22H2,1-2H3
InChIKeySZXYJZRJCXKTSM-UHFFFAOYSA-N
MW416.65 g/mol
LogP3.08
Rot. Bonds11

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

2-methyl-2-(1,4,10-trioxa-7,13-diazacyclopentadec-7-ylmethyl)undecan-1-ol (PubChem CID 122416748) has the molecular formula C23H48N2O4 and a molecular weight of 416.65 g/mol. Its IUPAC name is 2-methyl-2-(1,4,10-trioxa-7,13-diazacyclopentadec-7-ylmethyl)undecan-1-ol.

Molecular Properties

Compound Name2-methyl-2-(1,4,10-trioxa-7,13-diazacyclopentadec-7-ylmethyl)undecan-1-ol
PubChem CID122416748
Molecular FormulaC23H48N2O4
Molecular Weight416.65 g/mol
Exact Mass416.36
IUPAC Name2-methyl-2-(1,4,10-trioxa-7,13-diazacyclopentadec-7-ylmethyl)undecan-1-ol
SMILESCCCCCCCCCC(C)(CO)CN1CCOCCNCCOCCOCC1
InChIInChI=1S/C23H48N2O4/c1-3-4-5-6-7-8-9-10-23(2,22-26)21-25-13-17-27-15-11-24-12-16-28-19-20-29-18-14-25/h24,26H,3-22H2,1-2H3
InChIKeySZXYJZRJCXKTSM-UHFFFAOYSA-N
XLogP3.08
TPSA63.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.65
LogP ≤ 53.08
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)undecan-1-ol?
The IUPAC name of 2-methyl-2-(1,4,10-trioxa-7,13-diazacyclopentadec-7-ylmethyl)undecan-1-ol (CID 122416748) is 2-methyl-2-(1,4,10-trioxa-7,13-diazacyclopentadec-7-ylmethyl)undecan-1-ol.
What is the SMILES notation for 2-methyl-2-(1,4,10-trioxa-7,13-diazacyclopentadec-7-ylmethyl)undecan-1-ol?
The canonical SMILES for 2-methyl-2-(1,4,10-trioxa-7,13-diazacyclopentadec-7-ylmethyl)undecan-1-ol is CCCCCCCCCC(C)(CO)CN1CCOCCNCCOCCOCC1.
What is the InChIKey of 2-methyl-2-(1,4,10-trioxa-7,13-diazacyclopentadec-7-ylmethyl)undecan-1-ol?
The InChIKey is SZXYJZRJCXKTSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H48N2O4/c1-3-4-5-6-7-8-9-10-23(2,22-26)21-25-13-17-27-15-11-24-12-16-28-19-20-29-18-14-25/h24,26H,3-22H2,1-2H3.
What are the key properties of 2-methyl-2-(1,4,10-trioxa-7,13-diazacyclopentadec-7-ylmethyl)undecan-1-ol?
2-methyl-2-(1,4,10-trioxa-7,13-diazacyclopentadec-7-ylmethyl)undecan-1-ol has a molecular weight of 416.65 g/mol, XLogP of 3.08, 11 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)undecan-1-ol is sourced from PubChem (CID 122416748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).