1-hexa-1,3,5-triynyl-4-methylpiperazine;molecular hydrogen

C11H14N2 — CID 158138290

IUPAC1-hexa-1,3,5-triynyl-4-methylpiperazine;molecular hydrogen
SMILESC#CC#CC#CN1CCN(C)CC1.[H][H]
InChIInChI=1S/C11H12N2.H2/c1-3-4-5-6-7-13-10-8-12(2)9-11-13;/h1H,8-11H2,2H3;1H
InChIKeyFTPVSIHKZKWCJQ-UHFFFAOYSA-N
MW174.25 g/mol
LogP0.08
Rot. Bonds

About 1-hexa-1,3,5-triynyl-4-methylpiperazine;molecular hydrogen

1-hexa-1,3,5-triynyl-4-methylpiperazine;molecular hydrogen (PubChem CID 158138290) has the molecular formula C11H14N2 and a molecular weight of 174.25 g/mol. Its IUPAC name is 1-hexa-1,3,5-triynyl-4-methylpiperazine;molecular hydrogen.

Molecular Properties

Compound Name1-hexa-1,3,5-triynyl-4-methylpiperazine;molecular hydrogen
PubChem CID158138290
Molecular FormulaC11H14N2
Molecular Weight174.25 g/mol
Exact Mass174.12
IUPAC Name1-hexa-1,3,5-triynyl-4-methylpiperazine;molecular hydrogen
SMILESC#CC#CC#CN1CCN(C)CC1.[H][H]
InChIInChI=1S/C11H12N2.H2/c1-3-4-5-6-7-13-10-8-12(2)9-11-13;/h1H,8-11H2,2H3;1H
InChIKeyFTPVSIHKZKWCJQ-UHFFFAOYSA-N
XLogP0.08
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.25
LogP ≤ 50.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-hexa-1,3,5-triynyl-4-methylpiperazine;molecular hydrogen?
The IUPAC name of 1-hexa-1,3,5-triynyl-4-methylpiperazine;molecular hydrogen (CID 158138290) is 1-hexa-1,3,5-triynyl-4-methylpiperazine;molecular hydrogen.
What is the SMILES notation for 1-hexa-1,3,5-triynyl-4-methylpiperazine;molecular hydrogen?
The canonical SMILES for 1-hexa-1,3,5-triynyl-4-methylpiperazine;molecular hydrogen is C#CC#CC#CN1CCN(C)CC1.[H][H].
What is the InChIKey of 1-hexa-1,3,5-triynyl-4-methylpiperazine;molecular hydrogen?
The InChIKey is FTPVSIHKZKWCJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2.H2/c1-3-4-5-6-7-13-10-8-12(2)9-11-13;/h1H,8-11H2,2H3;1H.
What are the key properties of 1-hexa-1,3,5-triynyl-4-methylpiperazine;molecular hydrogen?
1-hexa-1,3,5-triynyl-4-methylpiperazine;molecular hydrogen has a molecular weight of 174.25 g/mol, XLogP of 0.08, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexa-1,3,5-triynyl-4-methylpiperazine;molecular hydrogen is sourced from PubChem (CID 158138290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).