1,5,9-trimethyl-3-methylidene-1,5,9-triazacyclododecane

C13H27N3 — CID 142177895

IUPAC1,5,9-trimethyl-3-methylidene-1,5,9-triazacyclododecane
SMILESC=C1CN(C)CCCN(C)CCCN(C)C1
InChIInChI=1S/C13H27N3/c1-13-11-15(3)9-5-7-14(2)8-6-10-16(4)12-13/h1,5-12H2,2-4H3
InChIKeyJNTZCXBHIAPTTM-UHFFFAOYSA-N
MW225.38 g/mol
LogP1.13
Rot. Bonds

About 1,5,9-trimethyl-3-methylidene-1,5,9-triazacyclododecane

1,5,9-trimethyl-3-methylidene-1,5,9-triazacyclododecane (PubChem CID 142177895) has the molecular formula C13H27N3 and a molecular weight of 225.38 g/mol. Its IUPAC name is 1,5,9-trimethyl-3-methylidene-1,5,9-triazacyclododecane.

Molecular Properties

Compound Name1,5,9-trimethyl-3-methylidene-1,5,9-triazacyclododecane
PubChem CID142177895
Molecular FormulaC13H27N3
Molecular Weight225.38 g/mol
Exact Mass225.22
IUPAC Name1,5,9-trimethyl-3-methylidene-1,5,9-triazacyclododecane
SMILESC=C1CN(C)CCCN(C)CCCN(C)C1
InChIInChI=1S/C13H27N3/c1-13-11-15(3)9-5-7-14(2)8-6-10-16(4)12-13/h1,5-12H2,2-4H3
InChIKeyJNTZCXBHIAPTTM-UHFFFAOYSA-N
XLogP1.13
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.38
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,5,9-trimethyl-3-methylidene-1,5,9-triazacyclododecane?
The IUPAC name of 1,5,9-trimethyl-3-methylidene-1,5,9-triazacyclododecane (CID 142177895) is 1,5,9-trimethyl-3-methylidene-1,5,9-triazacyclododecane.
What is the SMILES notation for 1,5,9-trimethyl-3-methylidene-1,5,9-triazacyclododecane?
The canonical SMILES for 1,5,9-trimethyl-3-methylidene-1,5,9-triazacyclododecane is C=C1CN(C)CCCN(C)CCCN(C)C1.
What is the InChIKey of 1,5,9-trimethyl-3-methylidene-1,5,9-triazacyclododecane?
The InChIKey is JNTZCXBHIAPTTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3/c1-13-11-15(3)9-5-7-14(2)8-6-10-16(4)12-13/h1,5-12H2,2-4H3.
What are the key properties of 1,5,9-trimethyl-3-methylidene-1,5,9-triazacyclododecane?
1,5,9-trimethyl-3-methylidene-1,5,9-triazacyclododecane has a molecular weight of 225.38 g/mol, XLogP of 1.13, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5,9-trimethyl-3-methylidene-1,5,9-triazacyclododecane is sourced from PubChem (CID 142177895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).