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

C9H16F3N3O3PS+ — CID 173410131

IUPAC[[carboxymethyl-(2,2,2-trifluoroacetyl)amino]-bis(ethylamino)methyl]-sulfanylidenephosphanium
SMILESCCNC(NCC)([PH+]=S)N(CC(=O)O)C(=O)C(F)(F)F
InChIInChI=1S/C9H15F3N3O3PS/c1-3-13-9(19-20,14-4-2)15(5-6(16)17)7(18)8(10,11)12/h13-14H,3-5H2,1-2H3,(H,16,17)/p+1
InChIKeyNSNBZVDUHVSYHL-UHFFFAOYSA-O
MW334.28 g/mol
LogP0.43
Rot. Bonds8

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

[[carboxymethyl-(2,2,2-trifluoroacetyl)amino]-bis(ethylamino)methyl]-sulfanylidenephosphanium (PubChem CID 173410131) has the molecular formula C9H16F3N3O3PS+ and a molecular weight of 334.28 g/mol. Its IUPAC name is [[carboxymethyl-(2,2,2-trifluoroacetyl)amino]-bis(ethylamino)methyl]-sulfanylidenephosphanium.

Molecular Properties

Compound Name[[carboxymethyl-(2,2,2-trifluoroacetyl)amino]-bis(ethylamino)methyl]-sulfanylidenephosphanium
PubChem CID173410131
Molecular FormulaC9H16F3N3O3PS+
Molecular Weight334.28 g/mol
Exact Mass334.06
IUPAC Name[[carboxymethyl-(2,2,2-trifluoroacetyl)amino]-bis(ethylamino)methyl]-sulfanylidenephosphanium
SMILESCCNC(NCC)([PH+]=S)N(CC(=O)O)C(=O)C(F)(F)F
InChIInChI=1S/C9H15F3N3O3PS/c1-3-13-9(19-20,14-4-2)15(5-6(16)17)7(18)8(10,11)12/h13-14H,3-5H2,1-2H3,(H,16,17)/p+1
InChIKeyNSNBZVDUHVSYHL-UHFFFAOYSA-O
XLogP0.43
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.28
LogP ≤ 50.43
H-Bond Donors ≤ 53
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(ethylamino)methyl]-sulfanylidenephosphanium?
The IUPAC name of [[carboxymethyl-(2,2,2-trifluoroacetyl)amino]-bis(ethylamino)methyl]-sulfanylidenephosphanium (CID 173410131) is [[carboxymethyl-(2,2,2-trifluoroacetyl)amino]-bis(ethylamino)methyl]-sulfanylidenephosphanium.
What is the SMILES notation for [[carboxymethyl-(2,2,2-trifluoroacetyl)amino]-bis(ethylamino)methyl]-sulfanylidenephosphanium?
The canonical SMILES for [[carboxymethyl-(2,2,2-trifluoroacetyl)amino]-bis(ethylamino)methyl]-sulfanylidenephosphanium is CCNC(NCC)([PH+]=S)N(CC(=O)O)C(=O)C(F)(F)F.
What is the InChIKey of [[carboxymethyl-(2,2,2-trifluoroacetyl)amino]-bis(ethylamino)methyl]-sulfanylidenephosphanium?
The InChIKey is NSNBZVDUHVSYHL-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H15F3N3O3PS/c1-3-13-9(19-20,14-4-2)15(5-6(16)17)7(18)8(10,11)12/h13-14H,3-5H2,1-2H3,(H,16,17)/p+1.
What are the key properties of [[carboxymethyl-(2,2,2-trifluoroacetyl)amino]-bis(ethylamino)methyl]-sulfanylidenephosphanium?
[[carboxymethyl-(2,2,2-trifluoroacetyl)amino]-bis(ethylamino)methyl]-sulfanylidenephosphanium has a molecular weight of 334.28 g/mol, XLogP of 0.43, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[carboxymethyl-(2,2,2-trifluoroacetyl)amino]-bis(ethylamino)methyl]-sulfanylidenephosphanium is sourced from PubChem (CID 173410131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).