1,2,3-triazacyclohexadec-10-yne

C13H25N3 — CID 142678796

IUPAC1,2,3-triazacyclohexadec-10-yne
SMILESC1#CCCCCCNNNCCCCCC1
InChIInChI=1S/C13H25N3/c1-2-4-6-8-10-12-14-16-15-13-11-9-7-5-3-1/h14-16H,2,4-13H2
InChIKeyFTPGDGCJSWNKDI-UHFFFAOYSA-N
MW223.36 g/mol
LogP2.11
Rot. Bonds

About 1,2,3-triazacyclohexadec-10-yne

1,2,3-triazacyclohexadec-10-yne (PubChem CID 142678796) has the molecular formula C13H25N3 and a molecular weight of 223.36 g/mol. Its IUPAC name is 1,2,3-triazacyclohexadec-10-yne.

Molecular Properties

Compound Name1,2,3-triazacyclohexadec-10-yne
PubChem CID142678796
Molecular FormulaC13H25N3
Molecular Weight223.36 g/mol
Exact Mass223.20
IUPAC Name1,2,3-triazacyclohexadec-10-yne
SMILESC1#CCCCCCNNNCCCCCC1
InChIInChI=1S/C13H25N3/c1-2-4-6-8-10-12-14-16-15-13-11-9-7-5-3-1/h14-16H,2,4-13H2
InChIKeyFTPGDGCJSWNKDI-UHFFFAOYSA-N
XLogP2.11
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.36
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2,3-triazacyclohexadec-10-yne?
The IUPAC name of 1,2,3-triazacyclohexadec-10-yne (CID 142678796) is 1,2,3-triazacyclohexadec-10-yne.
What is the SMILES notation for 1,2,3-triazacyclohexadec-10-yne?
The canonical SMILES for 1,2,3-triazacyclohexadec-10-yne is C1#CCCCCCNNNCCCCCC1.
What is the InChIKey of 1,2,3-triazacyclohexadec-10-yne?
The InChIKey is FTPGDGCJSWNKDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3/c1-2-4-6-8-10-12-14-16-15-13-11-9-7-5-3-1/h14-16H,2,4-13H2.
What are the key properties of 1,2,3-triazacyclohexadec-10-yne?
1,2,3-triazacyclohexadec-10-yne has a molecular weight of 223.36 g/mol, XLogP of 2.11, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-triazacyclohexadec-10-yne is sourced from PubChem (CID 142678796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).