6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl-triphenylphosphanium bromide

C29H37BrNO2P — CID 86685029

IUPAC6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl-triphenylphosphanium bromide
SMILESCC(C)(C)OC(=O)NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C29H36NO2P.BrH/c1-29(2,3)32-28(31)30-23-15-4-5-16-24-33(25-17-9-6-10-18-25,26-19-11-7-12-20-26)27-21-13-8-14-22-27;/h6-14,17-22H,4-5,15-16,23-24H2,1-3H3;1H
InChIKeyXYWZFBQDJCQUHJ-UHFFFAOYSA-N
MW542.50 g/mol
LogP3.07
Rot. Bonds10

About 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl-triphenylphosphanium bromide

6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl-triphenylphosphanium bromide (PubChem CID 86685029) has the molecular formula C29H37BrNO2P and a molecular weight of 542.50 g/mol. Its IUPAC name is 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl-triphenylphosphanium bromide.

Molecular Properties

Compound Name6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl-triphenylphosphanium bromide
PubChem CID86685029
Molecular FormulaC29H37BrNO2P
Molecular Weight542.50 g/mol
Exact Mass541.17
IUPAC Name6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl-triphenylphosphanium bromide
SMILESCC(C)(C)OC(=O)NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C29H36NO2P.BrH/c1-29(2,3)32-28(31)30-23-15-4-5-16-24-33(25-17-9-6-10-18-25,26-19-11-7-12-20-26)27-21-13-8-14-22-27;/h6-14,17-22H,4-5,15-16,23-24H2,1-3H3;1H
InChIKeyXYWZFBQDJCQUHJ-UHFFFAOYSA-N
XLogP3.07
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.50
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl-triphenylphosphanium bromide?
The IUPAC name of 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl-triphenylphosphanium bromide (CID 86685029) is 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl-triphenylphosphanium bromide.
What is the SMILES notation for 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl-triphenylphosphanium bromide?
The canonical SMILES for 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl-triphenylphosphanium bromide is CC(C)(C)OC(=O)NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-].
What is the InChIKey of 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl-triphenylphosphanium bromide?
The InChIKey is XYWZFBQDJCQUHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36NO2P.BrH/c1-29(2,3)32-28(31)30-23-15-4-5-16-24-33(25-17-9-6-10-18-25,26-19-11-7-12-20-26)27-21-13-8-14-22-27;/h6-14,17-22H,4-5,15-16,23-24H2,1-3H3;1H.
What are the key properties of 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl-triphenylphosphanium bromide?
6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl-triphenylphosphanium bromide has a molecular weight of 542.50 g/mol, XLogP of 3.07, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl-triphenylphosphanium bromide is sourced from PubChem (CID 86685029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).