ditert-butyl-[(3-tert-butyl-2H-imidazol-3-ium-2-id-1-yl)methyl]phosphane

C16H31N2P — CID 139107804

IUPACditert-butyl-[(3-tert-butyl-2H-imidazol-3-ium-2-id-1-yl)methyl]phosphane
SMILESCC(C)(C)[n+]1[c-]n(CP(C(C)(C)C)C(C)(C)C)cc1
InChIInChI=1S/C16H31N2P/c1-14(2,3)18-11-10-17(12-18)13-19(15(4,5)6)16(7,8)9/h10-11H,13H2,1-9H3
InChIKeyCTQPBGFUUFADRL-UHFFFAOYSA-N
MW282.41 g/mol
LogP4.37
Rot. Bonds2

About ditert-butyl-[(3-tert-butyl-2H-imidazol-3-ium-2-id-1-yl)methyl]phosphane

ditert-butyl-[(3-tert-butyl-2H-imidazol-3-ium-2-id-1-yl)methyl]phosphane (PubChem CID 139107804) has the molecular formula C16H31N2P and a molecular weight of 282.41 g/mol. Its IUPAC name is ditert-butyl-[(3-tert-butyl-2H-imidazol-3-ium-2-id-1-yl)methyl]phosphane.

Molecular Properties

Compound Nameditert-butyl-[(3-tert-butyl-2H-imidazol-3-ium-2-id-1-yl)methyl]phosphane
PubChem CID139107804
Molecular FormulaC16H31N2P
Molecular Weight282.41 g/mol
Exact Mass282.22
IUPAC Nameditert-butyl-[(3-tert-butyl-2H-imidazol-3-ium-2-id-1-yl)methyl]phosphane
SMILESCC(C)(C)[n+]1[c-]n(CP(C(C)(C)C)C(C)(C)C)cc1
InChIInChI=1S/C16H31N2P/c1-14(2,3)18-11-10-17(12-18)13-19(15(4,5)6)16(7,8)9/h10-11H,13H2,1-9H3
InChIKeyCTQPBGFUUFADRL-UHFFFAOYSA-N
XLogP4.37
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl-[(3-tert-butyl-2H-imidazol-3-ium-2-id-1-yl)methyl]phosphane?
The IUPAC name of ditert-butyl-[(3-tert-butyl-2H-imidazol-3-ium-2-id-1-yl)methyl]phosphane (CID 139107804) is ditert-butyl-[(3-tert-butyl-2H-imidazol-3-ium-2-id-1-yl)methyl]phosphane.
What is the SMILES notation for ditert-butyl-[(3-tert-butyl-2H-imidazol-3-ium-2-id-1-yl)methyl]phosphane?
The canonical SMILES for ditert-butyl-[(3-tert-butyl-2H-imidazol-3-ium-2-id-1-yl)methyl]phosphane is CC(C)(C)[n+]1[c-]n(CP(C(C)(C)C)C(C)(C)C)cc1.
What is the InChIKey of ditert-butyl-[(3-tert-butyl-2H-imidazol-3-ium-2-id-1-yl)methyl]phosphane?
The InChIKey is CTQPBGFUUFADRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N2P/c1-14(2,3)18-11-10-17(12-18)13-19(15(4,5)6)16(7,8)9/h10-11H,13H2,1-9H3.
What are the key properties of ditert-butyl-[(3-tert-butyl-2H-imidazol-3-ium-2-id-1-yl)methyl]phosphane?
ditert-butyl-[(3-tert-butyl-2H-imidazol-3-ium-2-id-1-yl)methyl]phosphane has a molecular weight of 282.41 g/mol, XLogP of 4.37, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl-[(3-tert-butyl-2H-imidazol-3-ium-2-id-1-yl)methyl]phosphane is sourced from PubChem (CID 139107804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).