2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl-triphenylphosphanium iodide

C30H37INO2P — CID 21180692

IUPAC2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl-triphenylphosphanium iodide
SMILESCC(C)(C)OC(=O)N1CCC(CC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)CC1.[I-]
InChIInChI=1S/C30H37NO2P.HI/c1-30(2,3)33-29(32)31-22-19-25(20-23-31)21-24-34(26-13-7-4-8-14-26,27-15-9-5-10-16-27)28-17-11-6-12-18-28;/h4-18,25H,19-24H2,1-3H3;1H/q+1;/p-1
InChIKeyGNYXCLMMOBNDBG-UHFFFAOYSA-M
MW601.51 g/mol
LogP3.02
Rot. Bonds6

About 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl-triphenylphosphanium iodide

2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl-triphenylphosphanium iodide (PubChem CID 21180692) has the molecular formula C30H37INO2P and a molecular weight of 601.51 g/mol. Its IUPAC name is 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl-triphenylphosphanium iodide.

Molecular Properties

Compound Name2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl-triphenylphosphanium iodide
PubChem CID21180692
Molecular FormulaC30H37INO2P
Molecular Weight601.51 g/mol
Exact Mass601.16
IUPAC Name2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl-triphenylphosphanium iodide
SMILESCC(C)(C)OC(=O)N1CCC(CC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)CC1.[I-]
InChIInChI=1S/C30H37NO2P.HI/c1-30(2,3)33-29(32)31-22-19-25(20-23-31)21-24-34(26-13-7-4-8-14-26,27-15-9-5-10-16-27)28-17-11-6-12-18-28;/h4-18,25H,19-24H2,1-3H3;1H/q+1;/p-1
InChIKeyGNYXCLMMOBNDBG-UHFFFAOYSA-M
XLogP3.02
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.51
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl-triphenylphosphanium iodide?
The IUPAC name of 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl-triphenylphosphanium iodide (CID 21180692) is 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl-triphenylphosphanium iodide.
What is the SMILES notation for 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl-triphenylphosphanium iodide?
The canonical SMILES for 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl-triphenylphosphanium iodide is CC(C)(C)OC(=O)N1CCC(CC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)CC1.[I-].
What is the InChIKey of 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl-triphenylphosphanium iodide?
The InChIKey is GNYXCLMMOBNDBG-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H37NO2P.HI/c1-30(2,3)33-29(32)31-22-19-25(20-23-31)21-24-34(26-13-7-4-8-14-26,27-15-9-5-10-16-27)28-17-11-6-12-18-28;/h4-18,25H,19-24H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl-triphenylphosphanium iodide?
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl-triphenylphosphanium iodide has a molecular weight of 601.51 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl-triphenylphosphanium iodide is sourced from PubChem (CID 21180692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).