[[carboxymethyl-(2,2,2-trifluoroacetyl)amino]-bis(dipropylamino)methyl]-sulfanylidenephosphanium

C17H32F3N3O3PS+ — CID 173428472

IUPAC[[carboxymethyl-(2,2,2-trifluoroacetyl)amino]-bis(dipropylamino)methyl]-sulfanylidenephosphanium
SMILESCCCN(CCC)C([PH+]=S)(N(CCC)CCC)N(CC(=O)O)C(=O)C(F)(F)F
InChIInChI=1S/C17H31F3N3O3PS/c1-5-9-21(10-6-2)17(27-28,22(11-7-3)12-8-4)23(13-14(24)25)15(26)16(18,19)20/h5-13H2,1-4H3,(H,24,25)/p+1
InChIKeyDJPQRUZSQYLVGU-UHFFFAOYSA-O
MW446.50 g/mol
LogP3.46
Rot. Bonds14

About [[carboxymethyl-(2,2,2-trifluoroacetyl)amino]-bis(dipropylamino)methyl]-sulfanylidenephosphanium

[[carboxymethyl-(2,2,2-trifluoroacetyl)amino]-bis(dipropylamino)methyl]-sulfanylidenephosphanium (PubChem CID 173428472) has the molecular formula C17H32F3N3O3PS+ and a molecular weight of 446.50 g/mol. Its IUPAC name is [[carboxymethyl-(2,2,2-trifluoroacetyl)amino]-bis(dipropylamino)methyl]-sulfanylidenephosphanium.

Molecular Properties

Compound Name[[carboxymethyl-(2,2,2-trifluoroacetyl)amino]-bis(dipropylamino)methyl]-sulfanylidenephosphanium
PubChem CID173428472
Molecular FormulaC17H32F3N3O3PS+
Molecular Weight446.50 g/mol
Exact Mass446.18
IUPAC Name[[carboxymethyl-(2,2,2-trifluoroacetyl)amino]-bis(dipropylamino)methyl]-sulfanylidenephosphanium
SMILESCCCN(CCC)C([PH+]=S)(N(CCC)CCC)N(CC(=O)O)C(=O)C(F)(F)F
InChIInChI=1S/C17H31F3N3O3PS/c1-5-9-21(10-6-2)17(27-28,22(11-7-3)12-8-4)23(13-14(24)25)15(26)16(18,19)20/h5-13H2,1-4H3,(H,24,25)/p+1
InChIKeyDJPQRUZSQYLVGU-UHFFFAOYSA-O
XLogP3.46
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[carboxymethyl-(2,2,2-trifluoroacetyl)amino]-bis(dipropylamino)methyl]-sulfanylidenephosphanium?
The IUPAC name of [[carboxymethyl-(2,2,2-trifluoroacetyl)amino]-bis(dipropylamino)methyl]-sulfanylidenephosphanium (CID 173428472) is [[carboxymethyl-(2,2,2-trifluoroacetyl)amino]-bis(dipropylamino)methyl]-sulfanylidenephosphanium.
What is the SMILES notation for [[carboxymethyl-(2,2,2-trifluoroacetyl)amino]-bis(dipropylamino)methyl]-sulfanylidenephosphanium?
The canonical SMILES for [[carboxymethyl-(2,2,2-trifluoroacetyl)amino]-bis(dipropylamino)methyl]-sulfanylidenephosphanium is CCCN(CCC)C([PH+]=S)(N(CCC)CCC)N(CC(=O)O)C(=O)C(F)(F)F.
What is the InChIKey of [[carboxymethyl-(2,2,2-trifluoroacetyl)amino]-bis(dipropylamino)methyl]-sulfanylidenephosphanium?
The InChIKey is DJPQRUZSQYLVGU-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H31F3N3O3PS/c1-5-9-21(10-6-2)17(27-28,22(11-7-3)12-8-4)23(13-14(24)25)15(26)16(18,19)20/h5-13H2,1-4H3,(H,24,25)/p+1.
What are the key properties of [[carboxymethyl-(2,2,2-trifluoroacetyl)amino]-bis(dipropylamino)methyl]-sulfanylidenephosphanium?
[[carboxymethyl-(2,2,2-trifluoroacetyl)amino]-bis(dipropylamino)methyl]-sulfanylidenephosphanium has a molecular weight of 446.50 g/mol, XLogP of 3.46, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[carboxymethyl-(2,2,2-trifluoroacetyl)amino]-bis(dipropylamino)methyl]-sulfanylidenephosphanium is sourced from PubChem (CID 173428472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).