2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonylamino]ethyl-triphenylphosphanium

C29H35NO4P+ — CID 59817010

IUPAC2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonylamino]ethyl-triphenylphosphanium
SMILESCCC(C)(C)C(=O)OCCOC(=O)NCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H34NO4P/c1-4-29(2,3)27(31)33-21-22-34-28(32)30-20-23-35(24-14-8-5-9-15-24,25-16-10-6-11-17-25)26-18-12-7-13-19-26/h5-19H,4,20-23H2,1-3H3/p+1
InChIKeyBGZIFVQFNXLIJB-UHFFFAOYSA-O
MW492.58 g/mol
LogP4.69
Rot. Bonds11

About 2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonylamino]ethyl-triphenylphosphanium

2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonylamino]ethyl-triphenylphosphanium (PubChem CID 59817010) has the molecular formula C29H35NO4P+ and a molecular weight of 492.58 g/mol. Its IUPAC name is 2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonylamino]ethyl-triphenylphosphanium.

Molecular Properties

Compound Name2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonylamino]ethyl-triphenylphosphanium
PubChem CID59817010
Molecular FormulaC29H35NO4P+
Molecular Weight492.58 g/mol
Exact Mass492.23
IUPAC Name2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonylamino]ethyl-triphenylphosphanium
SMILESCCC(C)(C)C(=O)OCCOC(=O)NCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H34NO4P/c1-4-29(2,3)27(31)33-21-22-34-28(32)30-20-23-35(24-14-8-5-9-15-24,25-16-10-6-11-17-25)26-18-12-7-13-19-26/h5-19H,4,20-23H2,1-3H3/p+1
InChIKeyBGZIFVQFNXLIJB-UHFFFAOYSA-O
XLogP4.69
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonylamino]ethyl-triphenylphosphanium?
The IUPAC name of 2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonylamino]ethyl-triphenylphosphanium (CID 59817010) is 2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonylamino]ethyl-triphenylphosphanium.
What is the SMILES notation for 2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonylamino]ethyl-triphenylphosphanium?
The canonical SMILES for 2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonylamino]ethyl-triphenylphosphanium is CCC(C)(C)C(=O)OCCOC(=O)NCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonylamino]ethyl-triphenylphosphanium?
The InChIKey is BGZIFVQFNXLIJB-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H34NO4P/c1-4-29(2,3)27(31)33-21-22-34-28(32)30-20-23-35(24-14-8-5-9-15-24,25-16-10-6-11-17-25)26-18-12-7-13-19-26/h5-19H,4,20-23H2,1-3H3/p+1.
What are the key properties of 2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonylamino]ethyl-triphenylphosphanium?
2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonylamino]ethyl-triphenylphosphanium has a molecular weight of 492.58 g/mol, XLogP of 4.69, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonylamino]ethyl-triphenylphosphanium is sourced from PubChem (CID 59817010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).