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

C29H37NO2P+ — CID 71602227

IUPAC6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl-triphenylphosphanium
SMILESCC(C)(C)OC(=O)NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H36NO2P/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/p+1
InChIKeyNRXKTWMXUSKTJE-UHFFFAOYSA-O
MW462.59 g/mol
LogP6.07
Rot. Bonds10

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

6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl-triphenylphosphanium (PubChem CID 71602227) has the molecular formula C29H37NO2P+ and a molecular weight of 462.59 g/mol. Its IUPAC name is 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl-triphenylphosphanium.

Molecular Properties

Compound Name6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl-triphenylphosphanium
PubChem CID71602227
Molecular FormulaC29H37NO2P+
Molecular Weight462.59 g/mol
Exact Mass462.26
IUPAC Name6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl-triphenylphosphanium
SMILESCC(C)(C)OC(=O)NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H36NO2P/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/p+1
InChIKeyNRXKTWMXUSKTJE-UHFFFAOYSA-O
XLogP6.07
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.59
LogP ≤ 56.07
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?
The IUPAC name of 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl-triphenylphosphanium (CID 71602227) is 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl-triphenylphosphanium.
What is the SMILES notation for 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl-triphenylphosphanium?
The canonical SMILES for 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl-triphenylphosphanium is CC(C)(C)OC(=O)NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl-triphenylphosphanium?
The InChIKey is NRXKTWMXUSKTJE-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H36NO2P/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/p+1.
What are the key properties of 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl-triphenylphosphanium?
6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl-triphenylphosphanium has a molecular weight of 462.59 g/mol, XLogP of 6.07, 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 is sourced from PubChem (CID 71602227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).