2-(2-cyanopropan-2-yldiazenyl)-2-methyl-3-(1-prop-2-enylpiperazin-1-ium-1-yl)propanenitrile

C15H25N6+ — CID 123912906

IUPAC2-(2-cyanopropan-2-yldiazenyl)-2-methyl-3-(1-prop-2-enylpiperazin-1-ium-1-yl)propanenitrile
SMILESC=CC[N+]1(CC(C)(C#N)/N=N/C(C)(C)C#N)CCNCC1
InChIInChI=1S/C15H25N6/c1-5-8-21(9-6-18-7-10-21)13-15(4,12-17)20-19-14(2,3)11-16/h5,18H,1,6-10,13H2,2-4H3/q+1/b20-19+
InChIKeyWWHQHXIRUWPJCS-FMQUCBEESA-N
MW289.41 g/mol
LogP1.63
Rot. Bonds6

About 2-(2-cyanopropan-2-yldiazenyl)-2-methyl-3-(1-prop-2-enylpiperazin-1-ium-1-yl)propanenitrile

2-(2-cyanopropan-2-yldiazenyl)-2-methyl-3-(1-prop-2-enylpiperazin-1-ium-1-yl)propanenitrile (PubChem CID 123912906) has the molecular formula C15H25N6+ and a molecular weight of 289.41 g/mol. Its IUPAC name is 2-(2-cyanopropan-2-yldiazenyl)-2-methyl-3-(1-prop-2-enylpiperazin-1-ium-1-yl)propanenitrile.

Molecular Properties

Compound Name2-(2-cyanopropan-2-yldiazenyl)-2-methyl-3-(1-prop-2-enylpiperazin-1-ium-1-yl)propanenitrile
PubChem CID123912906
Molecular FormulaC15H25N6+
Molecular Weight289.41 g/mol
Exact Mass289.21
IUPAC Name2-(2-cyanopropan-2-yldiazenyl)-2-methyl-3-(1-prop-2-enylpiperazin-1-ium-1-yl)propanenitrile
SMILESC=CC[N+]1(CC(C)(C#N)/N=N/C(C)(C)C#N)CCNCC1
InChIInChI=1S/C15H25N6/c1-5-8-21(9-6-18-7-10-21)13-15(4,12-17)20-19-14(2,3)11-16/h5,18H,1,6-10,13H2,2-4H3/q+1/b20-19+
InChIKeyWWHQHXIRUWPJCS-FMQUCBEESA-N
XLogP1.63
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.41
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-cyanopropan-2-yldiazenyl)-2-methyl-3-(1-prop-2-enylpiperazin-1-ium-1-yl)propanenitrile?
The IUPAC name of 2-(2-cyanopropan-2-yldiazenyl)-2-methyl-3-(1-prop-2-enylpiperazin-1-ium-1-yl)propanenitrile (CID 123912906) is 2-(2-cyanopropan-2-yldiazenyl)-2-methyl-3-(1-prop-2-enylpiperazin-1-ium-1-yl)propanenitrile.
What is the SMILES notation for 2-(2-cyanopropan-2-yldiazenyl)-2-methyl-3-(1-prop-2-enylpiperazin-1-ium-1-yl)propanenitrile?
The canonical SMILES for 2-(2-cyanopropan-2-yldiazenyl)-2-methyl-3-(1-prop-2-enylpiperazin-1-ium-1-yl)propanenitrile is C=CC[N+]1(CC(C)(C#N)/N=N/C(C)(C)C#N)CCNCC1.
What is the InChIKey of 2-(2-cyanopropan-2-yldiazenyl)-2-methyl-3-(1-prop-2-enylpiperazin-1-ium-1-yl)propanenitrile?
The InChIKey is WWHQHXIRUWPJCS-FMQUCBEESA-N. The full InChI is InChI=1S/C15H25N6/c1-5-8-21(9-6-18-7-10-21)13-15(4,12-17)20-19-14(2,3)11-16/h5,18H,1,6-10,13H2,2-4H3/q+1/b20-19+.
What are the key properties of 2-(2-cyanopropan-2-yldiazenyl)-2-methyl-3-(1-prop-2-enylpiperazin-1-ium-1-yl)propanenitrile?
2-(2-cyanopropan-2-yldiazenyl)-2-methyl-3-(1-prop-2-enylpiperazin-1-ium-1-yl)propanenitrile has a molecular weight of 289.41 g/mol, XLogP of 1.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyanopropan-2-yldiazenyl)-2-methyl-3-(1-prop-2-enylpiperazin-1-ium-1-yl)propanenitrile is sourced from PubChem (CID 123912906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).