pyrrole-1-carbonitrile;tetrabutylphosphanium

C21H40N2P+ — CID 122585432

IUPACpyrrole-1-carbonitrile;tetrabutylphosphanium
SMILESCCCC[P+](CCCC)(CCCC)CCCC.N#Cn1cccc1
InChIInChI=1S/C16H36P.C5H4N2/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;6-5-7-3-1-2-4-7/h5-16H2,1-4H3;1-4H/q+1;
InChIKeyJXRNVLORDOQCKH-UHFFFAOYSA-N
MW351.54 g/mol
LogP7.02
Rot. Bonds12

About pyrrole-1-carbonitrile;tetrabutylphosphanium

pyrrole-1-carbonitrile;tetrabutylphosphanium (PubChem CID 122585432) has the molecular formula C21H40N2P+ and a molecular weight of 351.54 g/mol. Its IUPAC name is pyrrole-1-carbonitrile;tetrabutylphosphanium.

Molecular Properties

Compound Namepyrrole-1-carbonitrile;tetrabutylphosphanium
PubChem CID122585432
Molecular FormulaC21H40N2P+
Molecular Weight351.54 g/mol
Exact Mass351.29
IUPAC Namepyrrole-1-carbonitrile;tetrabutylphosphanium
SMILESCCCC[P+](CCCC)(CCCC)CCCC.N#Cn1cccc1
InChIInChI=1S/C16H36P.C5H4N2/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;6-5-7-3-1-2-4-7/h5-16H2,1-4H3;1-4H/q+1;
InChIKeyJXRNVLORDOQCKH-UHFFFAOYSA-N
XLogP7.02
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.54
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pyrrole-1-carbonitrile;tetrabutylphosphanium?
The IUPAC name of pyrrole-1-carbonitrile;tetrabutylphosphanium (CID 122585432) is pyrrole-1-carbonitrile;tetrabutylphosphanium.
What is the SMILES notation for pyrrole-1-carbonitrile;tetrabutylphosphanium?
The canonical SMILES for pyrrole-1-carbonitrile;tetrabutylphosphanium is CCCC[P+](CCCC)(CCCC)CCCC.N#Cn1cccc1.
What is the InChIKey of pyrrole-1-carbonitrile;tetrabutylphosphanium?
The InChIKey is JXRNVLORDOQCKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H36P.C5H4N2/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;6-5-7-3-1-2-4-7/h5-16H2,1-4H3;1-4H/q+1;.
What are the key properties of pyrrole-1-carbonitrile;tetrabutylphosphanium?
pyrrole-1-carbonitrile;tetrabutylphosphanium has a molecular weight of 351.54 g/mol, XLogP of 7.02, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrole-1-carbonitrile;tetrabutylphosphanium is sourced from PubChem (CID 122585432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).