[2-carboxy-2-(methoxycarbonylamino)ethyl]-triphenylphosphanium chloride

C23H23ClNO4P — CID 21120641

IUPAC[2-carboxy-2-(methoxycarbonylamino)ethyl]-triphenylphosphanium chloride
SMILESCOC(=O)NC(C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O.[Cl-]
InChIInChI=1S/C23H22NO4P.ClH/c1-28-23(27)24-21(22(25)26)17-29(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20;/h2-16,21H,17H2,1H3,(H-,24,25,26,27);1H
InChIKeyPKCGEZQHAGLTNU-UHFFFAOYSA-N
MW443.87 g/mol
LogP-0.21
Rot. Bonds7

About [2-carboxy-2-(methoxycarbonylamino)ethyl]-triphenylphosphanium chloride

[2-carboxy-2-(methoxycarbonylamino)ethyl]-triphenylphosphanium chloride (PubChem CID 21120641) has the molecular formula C23H23ClNO4P and a molecular weight of 443.87 g/mol. Its IUPAC name is [2-carboxy-2-(methoxycarbonylamino)ethyl]-triphenylphosphanium chloride.

Molecular Properties

Compound Name[2-carboxy-2-(methoxycarbonylamino)ethyl]-triphenylphosphanium chloride
PubChem CID21120641
Molecular FormulaC23H23ClNO4P
Molecular Weight443.87 g/mol
Exact Mass443.11
IUPAC Name[2-carboxy-2-(methoxycarbonylamino)ethyl]-triphenylphosphanium chloride
SMILESCOC(=O)NC(C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O.[Cl-]
InChIInChI=1S/C23H22NO4P.ClH/c1-28-23(27)24-21(22(25)26)17-29(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20;/h2-16,21H,17H2,1H3,(H-,24,25,26,27);1H
InChIKeyPKCGEZQHAGLTNU-UHFFFAOYSA-N
XLogP-0.21
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.87
LogP ≤ 5-0.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-carboxy-2-(methoxycarbonylamino)ethyl]-triphenylphosphanium chloride?
The IUPAC name of [2-carboxy-2-(methoxycarbonylamino)ethyl]-triphenylphosphanium chloride (CID 21120641) is [2-carboxy-2-(methoxycarbonylamino)ethyl]-triphenylphosphanium chloride.
What is the SMILES notation for [2-carboxy-2-(methoxycarbonylamino)ethyl]-triphenylphosphanium chloride?
The canonical SMILES for [2-carboxy-2-(methoxycarbonylamino)ethyl]-triphenylphosphanium chloride is COC(=O)NC(C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O.[Cl-].
What is the InChIKey of [2-carboxy-2-(methoxycarbonylamino)ethyl]-triphenylphosphanium chloride?
The InChIKey is PKCGEZQHAGLTNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22NO4P.ClH/c1-28-23(27)24-21(22(25)26)17-29(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20;/h2-16,21H,17H2,1H3,(H-,24,25,26,27);1H.
What are the key properties of [2-carboxy-2-(methoxycarbonylamino)ethyl]-triphenylphosphanium chloride?
[2-carboxy-2-(methoxycarbonylamino)ethyl]-triphenylphosphanium chloride has a molecular weight of 443.87 g/mol, XLogP of -0.21, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-carboxy-2-(methoxycarbonylamino)ethyl]-triphenylphosphanium chloride is sourced from PubChem (CID 21120641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).