but-3-ynyl-methyl-bis(prop-2-ynyl)azanium

C11H14N+ — CID 58942789

IUPACbut-3-ynyl-methyl-bis(prop-2-ynyl)azanium
SMILESC#CCC[N+](C)(CC#C)CC#C
InChIInChI=1S/C11H14N/c1-5-8-11-12(4,9-6-2)10-7-3/h1-3H,8-11H2,4H3/q+1
InChIKeySAUXCHBXYNNFNL-UHFFFAOYSA-N
MW160.24 g/mol
LogP0.72
Rot. Bonds4

About but-3-ynyl-methyl-bis(prop-2-ynyl)azanium

but-3-ynyl-methyl-bis(prop-2-ynyl)azanium (PubChem CID 58942789) has the molecular formula C11H14N+ and a molecular weight of 160.24 g/mol. Its IUPAC name is but-3-ynyl-methyl-bis(prop-2-ynyl)azanium.

Molecular Properties

Compound Namebut-3-ynyl-methyl-bis(prop-2-ynyl)azanium
PubChem CID58942789
Molecular FormulaC11H14N+
Molecular Weight160.24 g/mol
Exact Mass160.11
IUPAC Namebut-3-ynyl-methyl-bis(prop-2-ynyl)azanium
SMILESC#CCC[N+](C)(CC#C)CC#C
InChIInChI=1S/C11H14N/c1-5-8-11-12(4,9-6-2)10-7-3/h1-3H,8-11H2,4H3/q+1
InChIKeySAUXCHBXYNNFNL-UHFFFAOYSA-N
XLogP0.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.24
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 but-3-ynyl-methyl-bis(prop-2-ynyl)azanium?
The IUPAC name of but-3-ynyl-methyl-bis(prop-2-ynyl)azanium (CID 58942789) is but-3-ynyl-methyl-bis(prop-2-ynyl)azanium.
What is the SMILES notation for but-3-ynyl-methyl-bis(prop-2-ynyl)azanium?
The canonical SMILES for but-3-ynyl-methyl-bis(prop-2-ynyl)azanium is C#CCC[N+](C)(CC#C)CC#C.
What is the InChIKey of but-3-ynyl-methyl-bis(prop-2-ynyl)azanium?
The InChIKey is SAUXCHBXYNNFNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N/c1-5-8-11-12(4,9-6-2)10-7-3/h1-3H,8-11H2,4H3/q+1.
What are the key properties of but-3-ynyl-methyl-bis(prop-2-ynyl)azanium?
but-3-ynyl-methyl-bis(prop-2-ynyl)azanium has a molecular weight of 160.24 g/mol, XLogP of 0.72, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-ynyl-methyl-bis(prop-2-ynyl)azanium is sourced from PubChem (CID 58942789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).