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

C29H60N2O4 — CID 122416755

IUPAC2-methyl-2-(1,4,10-trioxa-7,13-diazacyclopentadec-7-ylmethyl)heptadecan-1-ol
SMILESCCCCCCCCCCCCCCCC(C)(CO)CN1CCOCCNCCOCCOCC1
InChIInChI=1S/C29H60N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-29(2,28-32)27-31-19-23-33-21-17-30-18-22-34-25-26-35-24-20-31/h30,32H,3-28H2,1-2H3
InChIKeyVQCJGOAWVLXGHI-UHFFFAOYSA-N
MW500.81 g/mol
LogP5.42
Rot. Bonds17

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

2-methyl-2-(1,4,10-trioxa-7,13-diazacyclopentadec-7-ylmethyl)heptadecan-1-ol (PubChem CID 122416755) has the molecular formula C29H60N2O4 and a molecular weight of 500.81 g/mol. Its IUPAC name is 2-methyl-2-(1,4,10-trioxa-7,13-diazacyclopentadec-7-ylmethyl)heptadecan-1-ol.

Molecular Properties

Compound Name2-methyl-2-(1,4,10-trioxa-7,13-diazacyclopentadec-7-ylmethyl)heptadecan-1-ol
PubChem CID122416755
Molecular FormulaC29H60N2O4
Molecular Weight500.81 g/mol
Exact Mass500.46
IUPAC Name2-methyl-2-(1,4,10-trioxa-7,13-diazacyclopentadec-7-ylmethyl)heptadecan-1-ol
SMILESCCCCCCCCCCCCCCCC(C)(CO)CN1CCOCCNCCOCCOCC1
InChIInChI=1S/C29H60N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-29(2,28-32)27-31-19-23-33-21-17-30-18-22-34-25-26-35-24-20-31/h30,32H,3-28H2,1-2H3
InChIKeyVQCJGOAWVLXGHI-UHFFFAOYSA-N
XLogP5.42
TPSA63.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.81
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-methyl-2-(1,4,10-trioxa-7,13-diazacyclopentadec-7-ylmethyl)heptadecan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(1,4,10-trioxa-7,13-diazacyclopentadec-7-ylmethyl)heptadecan-1-ol?
The IUPAC name of 2-methyl-2-(1,4,10-trioxa-7,13-diazacyclopentadec-7-ylmethyl)heptadecan-1-ol (CID 122416755) is 2-methyl-2-(1,4,10-trioxa-7,13-diazacyclopentadec-7-ylmethyl)heptadecan-1-ol.
What is the SMILES notation for 2-methyl-2-(1,4,10-trioxa-7,13-diazacyclopentadec-7-ylmethyl)heptadecan-1-ol?
The canonical SMILES for 2-methyl-2-(1,4,10-trioxa-7,13-diazacyclopentadec-7-ylmethyl)heptadecan-1-ol is CCCCCCCCCCCCCCCC(C)(CO)CN1CCOCCNCCOCCOCC1.
What is the InChIKey of 2-methyl-2-(1,4,10-trioxa-7,13-diazacyclopentadec-7-ylmethyl)heptadecan-1-ol?
The InChIKey is VQCJGOAWVLXGHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H60N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-29(2,28-32)27-31-19-23-33-21-17-30-18-22-34-25-26-35-24-20-31/h30,32H,3-28H2,1-2H3.
What are the key properties of 2-methyl-2-(1,4,10-trioxa-7,13-diazacyclopentadec-7-ylmethyl)heptadecan-1-ol?
2-methyl-2-(1,4,10-trioxa-7,13-diazacyclopentadec-7-ylmethyl)heptadecan-1-ol has a molecular weight of 500.81 g/mol, XLogP of 5.42, 17 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)heptadecan-1-ol is sourced from PubChem (CID 122416755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).