[bis(2-ethylsulfanylethyl)amino]-triphenylphosphanium

C26H33NPS2+ — CID 175690730

IUPAC[bis(2-ethylsulfanylethyl)amino]-triphenylphosphanium
SMILESCCSCCN(CCSCC)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H33NPS2/c1-3-29-22-20-27(21-23-30-4-2)28(24-14-8-5-9-15-24,25-16-10-6-11-17-25)26-18-12-7-13-19-26/h5-19H,3-4,20-23H2,1-2H3/q+1
InChIKeyATDRPNQSHAODKL-UHFFFAOYSA-N
MW454.67 g/mol
LogP5.70
Rot. Bonds12

About [bis(2-ethylsulfanylethyl)amino]-triphenylphosphanium

[bis(2-ethylsulfanylethyl)amino]-triphenylphosphanium (PubChem CID 175690730) has the molecular formula C26H33NPS2+ and a molecular weight of 454.67 g/mol. Its IUPAC name is [bis(2-ethylsulfanylethyl)amino]-triphenylphosphanium.

Molecular Properties

Compound Name[bis(2-ethylsulfanylethyl)amino]-triphenylphosphanium
PubChem CID175690730
Molecular FormulaC26H33NPS2+
Molecular Weight454.67 g/mol
Exact Mass454.18
IUPAC Name[bis(2-ethylsulfanylethyl)amino]-triphenylphosphanium
SMILESCCSCCN(CCSCC)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H33NPS2/c1-3-29-22-20-27(21-23-30-4-2)28(24-14-8-5-9-15-24,25-16-10-6-11-17-25)26-18-12-7-13-19-26/h5-19H,3-4,20-23H2,1-2H3/q+1
InChIKeyATDRPNQSHAODKL-UHFFFAOYSA-N
XLogP5.70
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.67
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 [bis(2-ethylsulfanylethyl)amino]-triphenylphosphanium?
The IUPAC name of [bis(2-ethylsulfanylethyl)amino]-triphenylphosphanium (CID 175690730) is [bis(2-ethylsulfanylethyl)amino]-triphenylphosphanium.
What is the SMILES notation for [bis(2-ethylsulfanylethyl)amino]-triphenylphosphanium?
The canonical SMILES for [bis(2-ethylsulfanylethyl)amino]-triphenylphosphanium is CCSCCN(CCSCC)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [bis(2-ethylsulfanylethyl)amino]-triphenylphosphanium?
The InChIKey is ATDRPNQSHAODKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NPS2/c1-3-29-22-20-27(21-23-30-4-2)28(24-14-8-5-9-15-24,25-16-10-6-11-17-25)26-18-12-7-13-19-26/h5-19H,3-4,20-23H2,1-2H3/q+1.
What are the key properties of [bis(2-ethylsulfanylethyl)amino]-triphenylphosphanium?
[bis(2-ethylsulfanylethyl)amino]-triphenylphosphanium has a molecular weight of 454.67 g/mol, XLogP of 5.70, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [bis(2-ethylsulfanylethyl)amino]-triphenylphosphanium is sourced from PubChem (CID 175690730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).