5-(1-methylpiperidin-1-ium-1-yl)pentanenitrile

C11H21N2+ — CID 59019024

IUPAC5-(1-methylpiperidin-1-ium-1-yl)pentanenitrile
SMILESC[N+]1(CCCCC#N)CCCCC1
InChIInChI=1S/C11H21N2/c1-13(9-5-2-4-8-12)10-6-3-7-11-13/h2-7,9-11H2,1H3/q+1
InChIKeyBTYOPUWILCRLBN-UHFFFAOYSA-N
MW181.30 g/mol
LogP2.31
Rot. Bonds4

About 5-(1-methylpiperidin-1-ium-1-yl)pentanenitrile

5-(1-methylpiperidin-1-ium-1-yl)pentanenitrile (PubChem CID 59019024) has the molecular formula C11H21N2+ and a molecular weight of 181.30 g/mol. Its IUPAC name is 5-(1-methylpiperidin-1-ium-1-yl)pentanenitrile.

Molecular Properties

Compound Name5-(1-methylpiperidin-1-ium-1-yl)pentanenitrile
PubChem CID59019024
Molecular FormulaC11H21N2+
Molecular Weight181.30 g/mol
Exact Mass181.17
IUPAC Name5-(1-methylpiperidin-1-ium-1-yl)pentanenitrile
SMILESC[N+]1(CCCCC#N)CCCCC1
InChIInChI=1S/C11H21N2/c1-13(9-5-2-4-8-12)10-6-3-7-11-13/h2-7,9-11H2,1H3/q+1
InChIKeyBTYOPUWILCRLBN-UHFFFAOYSA-N
XLogP2.31
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.30
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-Piperidinebutyronitrile
CID 78403
1-Piperidinepropanenitrile
CID 18338
2-Methyl-2-piperidin-1-ylpropanenitrile
CID 288882
Piperidine-1-valeronitrile
CID 78472
1-(2-Cyanoethyl)-2-pipecoline
CID 574530
3-Piperidin-1-ylpropanenitrile;hydrochloride
CID 45261237
5-(Diethylamino)pentanenitrile
CID 559481
3-(Methyl(pentyl)amino)propanenitrile
CID 10725577
2-(Piperidin-1-yl)propanenitrile
CID 12957465
Pentane, 1-cyano-5-diethylamino-
CID 23423707
3-(Piperidin-1-yl)butanenitrile
CID 12040759
2-Methyl-3-piperidin-1-ylpropanenitrile
CID 13401685

Frequently Asked Questions

What is the IUPAC name of 5-(1-methylpiperidin-1-ium-1-yl)pentanenitrile?
The IUPAC name of 5-(1-methylpiperidin-1-ium-1-yl)pentanenitrile (CID 59019024) is 5-(1-methylpiperidin-1-ium-1-yl)pentanenitrile.
What is the SMILES notation for 5-(1-methylpiperidin-1-ium-1-yl)pentanenitrile?
The canonical SMILES for 5-(1-methylpiperidin-1-ium-1-yl)pentanenitrile is C[N+]1(CCCCC#N)CCCCC1.
What is the InChIKey of 5-(1-methylpiperidin-1-ium-1-yl)pentanenitrile?
The InChIKey is BTYOPUWILCRLBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N2/c1-13(9-5-2-4-8-12)10-6-3-7-11-13/h2-7,9-11H2,1H3/q+1.
What are the key properties of 5-(1-methylpiperidin-1-ium-1-yl)pentanenitrile?
5-(1-methylpiperidin-1-ium-1-yl)pentanenitrile has a molecular weight of 181.30 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-methylpiperidin-1-ium-1-yl)pentanenitrile is sourced from PubChem (CID 59019024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).