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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Related Compounds

1-buta-1,3-diynyl-3-methylimidazolidine
CID 140617869
1-propan-2-yl-4-tetradeca-1,3,5,7,9,11,13-heptaynylpiperazine
CID 164850348
4-octa-1,3,5,7-tetraynylmorpholine
CID 102421981
hexa-1,3,5-triyne;4-methylmorpholine;molecular hydrogen
CID 91554368
nonacontahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117,119,121,123,125,127,129,131,133,135,137,139,141,143,145,147,149,151,153,155,157,159,161,163,165,167,169,171,173,175,177,179,181,183,185,187,189-pentanonacontayne
CID 123701595
nonaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89-pentatetracontayne
CID 58354334
hexatetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45-tricosayne
CID 23590172
1,4-dimethylpiperazine;ethane
CID 91292414
1,4-dimethylpiperazine;ethane;1-methylpiperidine
CID 170707096
tritriacontahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117,119,121,123,125,127,129,131-hexahexacontayne
CID 58354339
bis(1,4-dimethylpiperazine);ethane;tris(1-methylpiperidine)
CID 157233170
deca-1,3,5,7,9-pentayne;dodeca-2,4,6,8,10-pentayne;hexadeca-2,4,6,8,10,12,14-heptayne;hexa-1,3,5-triyne;octa-2,4,6-triyne;tetradeca-1,3,5,7,9,11,13-heptayne
CID 159349668

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).