7-[2-(1,3-dioxol-2-yl)ethyl]-1,4,7,10-tetrazacyclododecane-1-carbaldehyde

C14H26N4O3 — CID 19434767

IUPAC7-[2-(1,3-dioxol-2-yl)ethyl]-1,4,7,10-tetrazacyclododecane-1-carbaldehyde
SMILESO=CN1CCNCCN(CCC2OC=CO2)CCNCC1
InChIInChI=1S/C14H26N4O3/c19-13-18-9-4-15-2-7-17(8-3-16-5-10-18)6-1-14-20-11-12-21-14/h11-16H,1-10H2
InChIKeyFTGTUNOPTXHANT-UHFFFAOYSA-N
MW298.39 g/mol
LogP-0.83
Rot. Bonds4

About 7-[2-(1,3-dioxol-2-yl)ethyl]-1,4,7,10-tetrazacyclododecane-1-carbaldehyde

7-[2-(1,3-dioxol-2-yl)ethyl]-1,4,7,10-tetrazacyclododecane-1-carbaldehyde (PubChem CID 19434767) has the molecular formula C14H26N4O3 and a molecular weight of 298.39 g/mol. Its IUPAC name is 7-[2-(1,3-dioxol-2-yl)ethyl]-1,4,7,10-tetrazacyclododecane-1-carbaldehyde.

Molecular Properties

Compound Name7-[2-(1,3-dioxol-2-yl)ethyl]-1,4,7,10-tetrazacyclododecane-1-carbaldehyde
PubChem CID19434767
Molecular FormulaC14H26N4O3
Molecular Weight298.39 g/mol
Exact Mass298.20
IUPAC Name7-[2-(1,3-dioxol-2-yl)ethyl]-1,4,7,10-tetrazacyclododecane-1-carbaldehyde
SMILESO=CN1CCNCCN(CCC2OC=CO2)CCNCC1
InChIInChI=1S/C14H26N4O3/c19-13-18-9-4-15-2-7-17(8-3-16-5-10-18)6-1-14-20-11-12-21-14/h11-16H,1-10H2
InChIKeyFTGTUNOPTXHANT-UHFFFAOYSA-N
XLogP-0.83
TPSA66.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 5-0.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(1,3-dioxol-2-yl)ethyl]-1,4,7,10-tetrazacyclododecane-1-carbaldehyde?
The IUPAC name of 7-[2-(1,3-dioxol-2-yl)ethyl]-1,4,7,10-tetrazacyclododecane-1-carbaldehyde (CID 19434767) is 7-[2-(1,3-dioxol-2-yl)ethyl]-1,4,7,10-tetrazacyclododecane-1-carbaldehyde.
What is the SMILES notation for 7-[2-(1,3-dioxol-2-yl)ethyl]-1,4,7,10-tetrazacyclododecane-1-carbaldehyde?
The canonical SMILES for 7-[2-(1,3-dioxol-2-yl)ethyl]-1,4,7,10-tetrazacyclododecane-1-carbaldehyde is O=CN1CCNCCN(CCC2OC=CO2)CCNCC1.
What is the InChIKey of 7-[2-(1,3-dioxol-2-yl)ethyl]-1,4,7,10-tetrazacyclododecane-1-carbaldehyde?
The InChIKey is FTGTUNOPTXHANT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4O3/c19-13-18-9-4-15-2-7-17(8-3-16-5-10-18)6-1-14-20-11-12-21-14/h11-16H,1-10H2.
What are the key properties of 7-[2-(1,3-dioxol-2-yl)ethyl]-1,4,7,10-tetrazacyclododecane-1-carbaldehyde?
7-[2-(1,3-dioxol-2-yl)ethyl]-1,4,7,10-tetrazacyclododecane-1-carbaldehyde has a molecular weight of 298.39 g/mol, XLogP of -0.83, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(1,3-dioxol-2-yl)ethyl]-1,4,7,10-tetrazacyclododecane-1-carbaldehyde is sourced from PubChem (CID 19434767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).