1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarbaldehyde

C13H24N4O3 — CID 59865490

IUPAC1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarbaldehyde
SMILESO=CN1CCCN(C=O)CCN(C=O)CCCNCC1
InChIInChI=1S/C13H24N4O3/c18-11-15-6-2-7-17(13-20)10-9-16(12-19)5-1-3-14-4-8-15/h11-14H,1-10H2
InChIKeyQDDAGPQIKAEDGP-UHFFFAOYSA-N
MW284.36 g/mol
LogP-1.25
Rot. Bonds3

About 1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarbaldehyde

1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarbaldehyde (PubChem CID 59865490) has the molecular formula C13H24N4O3 and a molecular weight of 284.36 g/mol. Its IUPAC name is 1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarbaldehyde.

Molecular Properties

Compound Name1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarbaldehyde
PubChem CID59865490
Molecular FormulaC13H24N4O3
Molecular Weight284.36 g/mol
Exact Mass284.18
IUPAC Name1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarbaldehyde
SMILESO=CN1CCCN(C=O)CCN(C=O)CCCNCC1
InChIInChI=1S/C13H24N4O3/c18-11-15-6-2-7-17(13-20)10-9-16(12-19)5-1-3-14-4-8-15/h11-14H,1-10H2
InChIKeyQDDAGPQIKAEDGP-UHFFFAOYSA-N
XLogP-1.25
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 5-1.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarbaldehyde?
The IUPAC name of 1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarbaldehyde (CID 59865490) is 1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarbaldehyde.
What is the SMILES notation for 1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarbaldehyde?
The canonical SMILES for 1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarbaldehyde is O=CN1CCCN(C=O)CCN(C=O)CCCNCC1.
What is the InChIKey of 1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarbaldehyde?
The InChIKey is QDDAGPQIKAEDGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O3/c18-11-15-6-2-7-17(13-20)10-9-16(12-19)5-1-3-14-4-8-15/h11-14H,1-10H2.
What are the key properties of 1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarbaldehyde?
1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarbaldehyde has a molecular weight of 284.36 g/mol, XLogP of -1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarbaldehyde is sourced from PubChem (CID 59865490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).