1-prop-2-ynyl-4,7,10-triaza-1-azoniatetracyclo[5.5.2.04,13.010,14]tetradecane

C13H21N4+ — CID 10784729

IUPAC1-prop-2-ynyl-4,7,10-triaza-1-azoniatetracyclo[5.5.2.04,13.010,14]tetradecane
SMILESC#CC[N+]12CCN3CCN4CCN(CC1)C2C43
InChIInChI=1S/C13H21N4/c1-2-9-17-10-7-15-4-3-14-5-6-16(8-11-17)13(17)12(14)15/h1,12-13H,3-11H2/q+1
InChIKeyXTJIXGCXMRFNCQ-UHFFFAOYSA-N
MW233.34 g/mol
LogP-0.95
Rot. Bonds1

About 1-prop-2-ynyl-4,7,10-triaza-1-azoniatetracyclo[5.5.2.04,13.010,14]tetradecane

1-prop-2-ynyl-4,7,10-triaza-1-azoniatetracyclo[5.5.2.04,13.010,14]tetradecane (PubChem CID 10784729) has the molecular formula C13H21N4+ and a molecular weight of 233.34 g/mol. Its IUPAC name is 1-prop-2-ynyl-4,7,10-triaza-1-azoniatetracyclo[5.5.2.04,13.010,14]tetradecane.

Molecular Properties

Compound Name1-prop-2-ynyl-4,7,10-triaza-1-azoniatetracyclo[5.5.2.04,13.010,14]tetradecane
PubChem CID10784729
Molecular FormulaC13H21N4+
Molecular Weight233.34 g/mol
Exact Mass233.18
IUPAC Name1-prop-2-ynyl-4,7,10-triaza-1-azoniatetracyclo[5.5.2.04,13.010,14]tetradecane
SMILESC#CC[N+]12CCN3CCN4CCN(CC1)C2C43
InChIInChI=1S/C13H21N4/c1-2-9-17-10-7-15-4-3-14-5-6-16(8-11-17)13(17)12(14)15/h1,12-13H,3-11H2/q+1
InChIKeyXTJIXGCXMRFNCQ-UHFFFAOYSA-N
XLogP-0.95
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 5-0.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-prop-2-ynyl-4,7,10-triaza-1-azoniatetracyclo[5.5.2.04,13.010,14]tetradecane?
The IUPAC name of 1-prop-2-ynyl-4,7,10-triaza-1-azoniatetracyclo[5.5.2.04,13.010,14]tetradecane (CID 10784729) is 1-prop-2-ynyl-4,7,10-triaza-1-azoniatetracyclo[5.5.2.04,13.010,14]tetradecane.
What is the SMILES notation for 1-prop-2-ynyl-4,7,10-triaza-1-azoniatetracyclo[5.5.2.04,13.010,14]tetradecane?
The canonical SMILES for 1-prop-2-ynyl-4,7,10-triaza-1-azoniatetracyclo[5.5.2.04,13.010,14]tetradecane is C#CC[N+]12CCN3CCN4CCN(CC1)C2C43.
What is the InChIKey of 1-prop-2-ynyl-4,7,10-triaza-1-azoniatetracyclo[5.5.2.04,13.010,14]tetradecane?
The InChIKey is XTJIXGCXMRFNCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N4/c1-2-9-17-10-7-15-4-3-14-5-6-16(8-11-17)13(17)12(14)15/h1,12-13H,3-11H2/q+1.
What are the key properties of 1-prop-2-ynyl-4,7,10-triaza-1-azoniatetracyclo[5.5.2.04,13.010,14]tetradecane?
1-prop-2-ynyl-4,7,10-triaza-1-azoniatetracyclo[5.5.2.04,13.010,14]tetradecane has a molecular weight of 233.34 g/mol, XLogP of -0.95, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-ynyl-4,7,10-triaza-1-azoniatetracyclo[5.5.2.04,13.010,14]tetradecane is sourced from PubChem (CID 10784729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).