(methoxycarbonylamino)methyl-triphenylphosphanium

C21H21NO2P+ — CID 3632807

IUPAC(methoxycarbonylamino)methyl-triphenylphosphanium
SMILESCOC(=O)NC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H20NO2P/c1-24-21(23)22-17-25(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16H,17H2,1H3/p+1
InChIKeySAQXVXPBIXFPHH-UHFFFAOYSA-O
MW350.38 g/mol
LogP3.29
Rot. Bonds5

About (methoxycarbonylamino)methyl-triphenylphosphanium

(methoxycarbonylamino)methyl-triphenylphosphanium (PubChem CID 3632807) has the molecular formula C21H21NO2P+ and a molecular weight of 350.38 g/mol. Its IUPAC name is (methoxycarbonylamino)methyl-triphenylphosphanium.

Molecular Properties

Compound Name(methoxycarbonylamino)methyl-triphenylphosphanium
PubChem CID3632807
Molecular FormulaC21H21NO2P+
Molecular Weight350.38 g/mol
Exact Mass350.13
IUPAC Name(methoxycarbonylamino)methyl-triphenylphosphanium
SMILESCOC(=O)NC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H20NO2P/c1-24-21(23)22-17-25(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16H,17H2,1H3/p+1
InChIKeySAQXVXPBIXFPHH-UHFFFAOYSA-O
XLogP3.29
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (methoxycarbonylamino)methyl-triphenylphosphanium?
The IUPAC name of (methoxycarbonylamino)methyl-triphenylphosphanium (CID 3632807) is (methoxycarbonylamino)methyl-triphenylphosphanium.
What is the SMILES notation for (methoxycarbonylamino)methyl-triphenylphosphanium?
The canonical SMILES for (methoxycarbonylamino)methyl-triphenylphosphanium is COC(=O)NC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (methoxycarbonylamino)methyl-triphenylphosphanium?
The InChIKey is SAQXVXPBIXFPHH-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H20NO2P/c1-24-21(23)22-17-25(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16H,17H2,1H3/p+1.
What are the key properties of (methoxycarbonylamino)methyl-triphenylphosphanium?
(methoxycarbonylamino)methyl-triphenylphosphanium has a molecular weight of 350.38 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (methoxycarbonylamino)methyl-triphenylphosphanium is sourced from PubChem (CID 3632807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).