7-(1,3-dioxolan-2-ylmethyl)-1,4,7,10-tetrazacyclododecane-1-carbaldehyde

C13H26N4O3 — CID 10779584

IUPAC7-(1,3-dioxolan-2-ylmethyl)-1,4,7,10-tetrazacyclododecane-1-carbaldehyde
SMILESO=CN1CCNCCN(CC2OCCO2)CCNCC1
InChIInChI=1S/C13H26N4O3/c18-12-17-7-3-14-1-5-16(6-2-15-4-8-17)11-13-19-9-10-20-13/h12-15H,1-11H2
InChIKeyWCBCUNDARKMAIL-UHFFFAOYSA-N
MW286.38 g/mol
LogP-1.69
Rot. Bonds3

About 7-(1,3-dioxolan-2-ylmethyl)-1,4,7,10-tetrazacyclododecane-1-carbaldehyde

7-(1,3-dioxolan-2-ylmethyl)-1,4,7,10-tetrazacyclododecane-1-carbaldehyde (PubChem CID 10779584) has the molecular formula C13H26N4O3 and a molecular weight of 286.38 g/mol. Its IUPAC name is 7-(1,3-dioxolan-2-ylmethyl)-1,4,7,10-tetrazacyclododecane-1-carbaldehyde.

Molecular Properties

Compound Name7-(1,3-dioxolan-2-ylmethyl)-1,4,7,10-tetrazacyclododecane-1-carbaldehyde
PubChem CID10779584
Molecular FormulaC13H26N4O3
Molecular Weight286.38 g/mol
Exact Mass286.20
IUPAC Name7-(1,3-dioxolan-2-ylmethyl)-1,4,7,10-tetrazacyclododecane-1-carbaldehyde
SMILESO=CN1CCNCCN(CC2OCCO2)CCNCC1
InChIInChI=1S/C13H26N4O3/c18-12-17-7-3-14-1-5-16(6-2-15-4-8-17)11-13-19-9-10-20-13/h12-15H,1-11H2
InChIKeyWCBCUNDARKMAIL-UHFFFAOYSA-N
XLogP-1.69
TPSA66.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 5-1.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-(1,3-dioxolan-2-ylmethyl)-1,4,7,10-tetrazacyclododecane-1-carbaldehyde 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 7-(1,3-dioxolan-2-ylmethyl)-1,4,7,10-tetrazacyclododecane-1-carbaldehyde?
The IUPAC name of 7-(1,3-dioxolan-2-ylmethyl)-1,4,7,10-tetrazacyclododecane-1-carbaldehyde (CID 10779584) is 7-(1,3-dioxolan-2-ylmethyl)-1,4,7,10-tetrazacyclododecane-1-carbaldehyde.
What is the SMILES notation for 7-(1,3-dioxolan-2-ylmethyl)-1,4,7,10-tetrazacyclododecane-1-carbaldehyde?
The canonical SMILES for 7-(1,3-dioxolan-2-ylmethyl)-1,4,7,10-tetrazacyclododecane-1-carbaldehyde is O=CN1CCNCCN(CC2OCCO2)CCNCC1.
What is the InChIKey of 7-(1,3-dioxolan-2-ylmethyl)-1,4,7,10-tetrazacyclododecane-1-carbaldehyde?
The InChIKey is WCBCUNDARKMAIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4O3/c18-12-17-7-3-14-1-5-16(6-2-15-4-8-17)11-13-19-9-10-20-13/h12-15H,1-11H2.
What are the key properties of 7-(1,3-dioxolan-2-ylmethyl)-1,4,7,10-tetrazacyclododecane-1-carbaldehyde?
7-(1,3-dioxolan-2-ylmethyl)-1,4,7,10-tetrazacyclododecane-1-carbaldehyde has a molecular weight of 286.38 g/mol, XLogP of -1.69, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,3-dioxolan-2-ylmethyl)-1,4,7,10-tetrazacyclododecane-1-carbaldehyde is sourced from PubChem (CID 10779584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).