[[carboxymethyl(3,3,3-trifluoropropanoyl)amino]-bis(dimethylamino)methyl]-sulfanylidenephosphanium

C10H18F3N3O3PS+ — CID 173428498

IUPAC[[carboxymethyl(3,3,3-trifluoropropanoyl)amino]-bis(dimethylamino)methyl]-sulfanylidenephosphanium
SMILESCN(C)C([PH+]=S)(N(C)C)N(CC(=O)O)C(=O)CC(F)(F)F
InChIInChI=1S/C10H17F3N3O3PS/c1-14(2)10(20-21,15(3)4)16(6-8(18)19)7(17)5-9(11,12)13/h5-6H2,1-4H3,(H,18,19)/p+1
InChIKeyNTTXSAICSSSPLV-UHFFFAOYSA-O
MW348.31 g/mol
LogP0.73
Rot. Bonds7

About [[carboxymethyl(3,3,3-trifluoropropanoyl)amino]-bis(dimethylamino)methyl]-sulfanylidenephosphanium

[[carboxymethyl(3,3,3-trifluoropropanoyl)amino]-bis(dimethylamino)methyl]-sulfanylidenephosphanium (PubChem CID 173428498) has the molecular formula C10H18F3N3O3PS+ and a molecular weight of 348.31 g/mol. Its IUPAC name is [[carboxymethyl(3,3,3-trifluoropropanoyl)amino]-bis(dimethylamino)methyl]-sulfanylidenephosphanium.

Molecular Properties

Compound Name[[carboxymethyl(3,3,3-trifluoropropanoyl)amino]-bis(dimethylamino)methyl]-sulfanylidenephosphanium
PubChem CID173428498
Molecular FormulaC10H18F3N3O3PS+
Molecular Weight348.31 g/mol
Exact Mass348.08
IUPAC Name[[carboxymethyl(3,3,3-trifluoropropanoyl)amino]-bis(dimethylamino)methyl]-sulfanylidenephosphanium
SMILESCN(C)C([PH+]=S)(N(C)C)N(CC(=O)O)C(=O)CC(F)(F)F
InChIInChI=1S/C10H17F3N3O3PS/c1-14(2)10(20-21,15(3)4)16(6-8(18)19)7(17)5-9(11,12)13/h5-6H2,1-4H3,(H,18,19)/p+1
InChIKeyNTTXSAICSSSPLV-UHFFFAOYSA-O
XLogP0.73
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.31
LogP ≤ 50.73
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(3,3,3-trifluoropropanoyl)amino]-bis(dimethylamino)methyl]-sulfanylidenephosphanium?
The IUPAC name of [[carboxymethyl(3,3,3-trifluoropropanoyl)amino]-bis(dimethylamino)methyl]-sulfanylidenephosphanium (CID 173428498) is [[carboxymethyl(3,3,3-trifluoropropanoyl)amino]-bis(dimethylamino)methyl]-sulfanylidenephosphanium.
What is the SMILES notation for [[carboxymethyl(3,3,3-trifluoropropanoyl)amino]-bis(dimethylamino)methyl]-sulfanylidenephosphanium?
The canonical SMILES for [[carboxymethyl(3,3,3-trifluoropropanoyl)amino]-bis(dimethylamino)methyl]-sulfanylidenephosphanium is CN(C)C([PH+]=S)(N(C)C)N(CC(=O)O)C(=O)CC(F)(F)F.
What is the InChIKey of [[carboxymethyl(3,3,3-trifluoropropanoyl)amino]-bis(dimethylamino)methyl]-sulfanylidenephosphanium?
The InChIKey is NTTXSAICSSSPLV-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H17F3N3O3PS/c1-14(2)10(20-21,15(3)4)16(6-8(18)19)7(17)5-9(11,12)13/h5-6H2,1-4H3,(H,18,19)/p+1.
What are the key properties of [[carboxymethyl(3,3,3-trifluoropropanoyl)amino]-bis(dimethylamino)methyl]-sulfanylidenephosphanium?
[[carboxymethyl(3,3,3-trifluoropropanoyl)amino]-bis(dimethylamino)methyl]-sulfanylidenephosphanium has a molecular weight of 348.31 g/mol, XLogP of 0.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[carboxymethyl(3,3,3-trifluoropropanoyl)amino]-bis(dimethylamino)methyl]-sulfanylidenephosphanium is sourced from PubChem (CID 173428498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).