4,5-ditert-butyl-3-isocyano-1-propan-2-yl-3H-pyrrol-1-ium

C16H27N2+ — CID 162423610

IUPAC4,5-ditert-butyl-3-isocyano-1-propan-2-yl-3H-pyrrol-1-ium
SMILES[C-]#[N+]C1C=[N+](C(C)C)C(C(C)(C)C)=C1C(C)(C)C
InChIInChI=1S/C16H27N2/c1-11(2)18-10-12(17-9)13(15(3,4)5)14(18)16(6,7)8/h10-12H,1-8H3/q+1
InChIKeyVOLJFJXRBVVBGA-UHFFFAOYSA-N
MW247.41 g/mol
LogP4.13
Rot. Bonds1

About 4,5-ditert-butyl-3-isocyano-1-propan-2-yl-3H-pyrrol-1-ium

4,5-ditert-butyl-3-isocyano-1-propan-2-yl-3H-pyrrol-1-ium (PubChem CID 162423610) has the molecular formula C16H27N2+ and a molecular weight of 247.41 g/mol. Its IUPAC name is 4,5-ditert-butyl-3-isocyano-1-propan-2-yl-3H-pyrrol-1-ium.

Molecular Properties

Compound Name4,5-ditert-butyl-3-isocyano-1-propan-2-yl-3H-pyrrol-1-ium
PubChem CID162423610
Molecular FormulaC16H27N2+
Molecular Weight247.41 g/mol
Exact Mass247.22
IUPAC Name4,5-ditert-butyl-3-isocyano-1-propan-2-yl-3H-pyrrol-1-ium
SMILES[C-]#[N+]C1C=[N+](C(C)C)C(C(C)(C)C)=C1C(C)(C)C
InChIInChI=1S/C16H27N2/c1-11(2)18-10-12(17-9)13(15(3,4)5)14(18)16(6,7)8/h10-12H,1-8H3/q+1
InChIKeyVOLJFJXRBVVBGA-UHFFFAOYSA-N
XLogP4.13
TPSA7.37 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.41
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-Butyl-5,6-ditert-butyl-2,7-dihydro-1,4-diazepine
CID 20871995
5,6-Ditert-butyl-1-propyl-2,7-dihydro-1,4-diazepine
CID 23552376

Frequently Asked Questions

What is the IUPAC name of 4,5-ditert-butyl-3-isocyano-1-propan-2-yl-3H-pyrrol-1-ium?
The IUPAC name of 4,5-ditert-butyl-3-isocyano-1-propan-2-yl-3H-pyrrol-1-ium (CID 162423610) is 4,5-ditert-butyl-3-isocyano-1-propan-2-yl-3H-pyrrol-1-ium.
What is the SMILES notation for 4,5-ditert-butyl-3-isocyano-1-propan-2-yl-3H-pyrrol-1-ium?
The canonical SMILES for 4,5-ditert-butyl-3-isocyano-1-propan-2-yl-3H-pyrrol-1-ium is [C-]#[N+]C1C=[N+](C(C)C)C(C(C)(C)C)=C1C(C)(C)C.
What is the InChIKey of 4,5-ditert-butyl-3-isocyano-1-propan-2-yl-3H-pyrrol-1-ium?
The InChIKey is VOLJFJXRBVVBGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N2/c1-11(2)18-10-12(17-9)13(15(3,4)5)14(18)16(6,7)8/h10-12H,1-8H3/q+1.
What are the key properties of 4,5-ditert-butyl-3-isocyano-1-propan-2-yl-3H-pyrrol-1-ium?
4,5-ditert-butyl-3-isocyano-1-propan-2-yl-3H-pyrrol-1-ium has a molecular weight of 247.41 g/mol, XLogP of 4.13, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-ditert-butyl-3-isocyano-1-propan-2-yl-3H-pyrrol-1-ium is sourced from PubChem (CID 162423610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).