2-[N-methyl-C-(2-nonan-3-ylpyrrol-2-yl)carbonimidoyl]propanedinitrile

C18H26N4 — CID 57281814

IUPAC2-[N-methyl-C-(2-nonan-3-ylpyrrol-2-yl)carbonimidoyl]propanedinitrile
SMILESCCCCCCC(CC)C1(/C(=N/C)C(C#N)C#N)C=CC=N1
InChIInChI=1S/C18H26N4/c1-4-6-7-8-10-16(5-2)18(11-9-12-22-18)17(21-3)15(13-19)14-20/h9,11-12,15-16H,4-8,10H2,1-3H3/b21-17+
InChIKeyMXVZVPLWWXLLSA-HEHNFIMWSA-N
MW298.43 g/mol
LogP4.10
Rot. Bonds9

About 2-[N-methyl-C-(2-nonan-3-ylpyrrol-2-yl)carbonimidoyl]propanedinitrile

2-[N-methyl-C-(2-nonan-3-ylpyrrol-2-yl)carbonimidoyl]propanedinitrile (PubChem CID 57281814) has the molecular formula C18H26N4 and a molecular weight of 298.43 g/mol. Its IUPAC name is 2-[N-methyl-C-(2-nonan-3-ylpyrrol-2-yl)carbonimidoyl]propanedinitrile.

Molecular Properties

Compound Name2-[N-methyl-C-(2-nonan-3-ylpyrrol-2-yl)carbonimidoyl]propanedinitrile
PubChem CID57281814
Molecular FormulaC18H26N4
Molecular Weight298.43 g/mol
Exact Mass298.22
IUPAC Name2-[N-methyl-C-(2-nonan-3-ylpyrrol-2-yl)carbonimidoyl]propanedinitrile
SMILESCCCCCCC(CC)C1(/C(=N/C)C(C#N)C#N)C=CC=N1
InChIInChI=1S/C18H26N4/c1-4-6-7-8-10-16(5-2)18(11-9-12-22-18)17(21-3)15(13-19)14-20/h9,11-12,15-16H,4-8,10H2,1-3H3/b21-17+
InChIKeyMXVZVPLWWXLLSA-HEHNFIMWSA-N
XLogP4.10
TPSA72.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[N-methyl-C-(2-nonan-3-ylpyrrol-2-yl)carbonimidoyl]propanedinitrile?
The IUPAC name of 2-[N-methyl-C-(2-nonan-3-ylpyrrol-2-yl)carbonimidoyl]propanedinitrile (CID 57281814) is 2-[N-methyl-C-(2-nonan-3-ylpyrrol-2-yl)carbonimidoyl]propanedinitrile.
What is the SMILES notation for 2-[N-methyl-C-(2-nonan-3-ylpyrrol-2-yl)carbonimidoyl]propanedinitrile?
The canonical SMILES for 2-[N-methyl-C-(2-nonan-3-ylpyrrol-2-yl)carbonimidoyl]propanedinitrile is CCCCCCC(CC)C1(/C(=N/C)C(C#N)C#N)C=CC=N1.
What is the InChIKey of 2-[N-methyl-C-(2-nonan-3-ylpyrrol-2-yl)carbonimidoyl]propanedinitrile?
The InChIKey is MXVZVPLWWXLLSA-HEHNFIMWSA-N. The full InChI is InChI=1S/C18H26N4/c1-4-6-7-8-10-16(5-2)18(11-9-12-22-18)17(21-3)15(13-19)14-20/h9,11-12,15-16H,4-8,10H2,1-3H3/b21-17+.
What are the key properties of 2-[N-methyl-C-(2-nonan-3-ylpyrrol-2-yl)carbonimidoyl]propanedinitrile?
2-[N-methyl-C-(2-nonan-3-ylpyrrol-2-yl)carbonimidoyl]propanedinitrile has a molecular weight of 298.43 g/mol, XLogP of 4.10, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-methyl-C-(2-nonan-3-ylpyrrol-2-yl)carbonimidoyl]propanedinitrile is sourced from PubChem (CID 57281814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).