potassium 6-ethynyl-1,2,3,4-tetrahydroisoquinoline

C11H10KN — CID 172600776

IUPACpotassium 6-ethynyl-1,2,3,4-tetrahydroisoquinoline
SMILES[C-]#Cc1ccc2c(c1)CCNC2.[K+]
InChIInChI=1S/C11H10N.K/c1-2-9-3-4-11-8-12-6-5-10(11)7-9;/h3-4,7,12H,5-6,8H2;/q-1;+1
InChIKeyLETLFDUQDQDNBU-UHFFFAOYSA-N
MW195.31 g/mol
LogP-1.73
Rot. Bonds

About potassium 6-ethynyl-1,2,3,4-tetrahydroisoquinoline

potassium 6-ethynyl-1,2,3,4-tetrahydroisoquinoline (PubChem CID 172600776) has the molecular formula C11H10KN and a molecular weight of 195.31 g/mol. Its IUPAC name is potassium 6-ethynyl-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Namepotassium 6-ethynyl-1,2,3,4-tetrahydroisoquinoline
PubChem CID172600776
Molecular FormulaC11H10KN
Molecular Weight195.31 g/mol
Exact Mass195.05
IUPAC Namepotassium 6-ethynyl-1,2,3,4-tetrahydroisoquinoline
SMILES[C-]#Cc1ccc2c(c1)CCNC2.[K+]
InChIInChI=1S/C11H10N.K/c1-2-9-3-4-11-8-12-6-5-10(11)7-9;/h3-4,7,12H,5-6,8H2;/q-1;+1
InChIKeyLETLFDUQDQDNBU-UHFFFAOYSA-N
XLogP-1.73
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 5-1.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of potassium 6-ethynyl-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of potassium 6-ethynyl-1,2,3,4-tetrahydroisoquinoline (CID 172600776) is potassium 6-ethynyl-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for potassium 6-ethynyl-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for potassium 6-ethynyl-1,2,3,4-tetrahydroisoquinoline is [C-]#Cc1ccc2c(c1)CCNC2.[K+].
What is the InChIKey of potassium 6-ethynyl-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is LETLFDUQDQDNBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N.K/c1-2-9-3-4-11-8-12-6-5-10(11)7-9;/h3-4,7,12H,5-6,8H2;/q-1;+1.
What are the key properties of potassium 6-ethynyl-1,2,3,4-tetrahydroisoquinoline?
potassium 6-ethynyl-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 195.31 g/mol, XLogP of -1.73, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 6-ethynyl-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 172600776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).