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

C7H12F3N3O3PS+ — CID 173428730

IUPAC[[carboxymethyl-(2,2,2-trifluoroacetyl)amino]-bis(methylamino)methyl]-sulfanylidenephosphanium
SMILESCNC(NC)([PH+]=S)N(CC(=O)O)C(=O)C(F)(F)F
InChIInChI=1S/C7H11F3N3O3PS/c1-11-7(12-2,17-18)13(3-4(14)15)5(16)6(8,9)10/h11-12H,3H2,1-2H3,(H,14,15)/p+1
InChIKeyKCHJTXNHDQPXNZ-UHFFFAOYSA-O
MW306.23 g/mol
LogP-0.35
Rot. Bonds6

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

[[carboxymethyl-(2,2,2-trifluoroacetyl)amino]-bis(methylamino)methyl]-sulfanylidenephosphanium (PubChem CID 173428730) has the molecular formula C7H12F3N3O3PS+ and a molecular weight of 306.23 g/mol. Its IUPAC name is [[carboxymethyl-(2,2,2-trifluoroacetyl)amino]-bis(methylamino)methyl]-sulfanylidenephosphanium.

Molecular Properties

Compound Name[[carboxymethyl-(2,2,2-trifluoroacetyl)amino]-bis(methylamino)methyl]-sulfanylidenephosphanium
PubChem CID173428730
Molecular FormulaC7H12F3N3O3PS+
Molecular Weight306.23 g/mol
Exact Mass306.03
IUPAC Name[[carboxymethyl-(2,2,2-trifluoroacetyl)amino]-bis(methylamino)methyl]-sulfanylidenephosphanium
SMILESCNC(NC)([PH+]=S)N(CC(=O)O)C(=O)C(F)(F)F
InChIInChI=1S/C7H11F3N3O3PS/c1-11-7(12-2,17-18)13(3-4(14)15)5(16)6(8,9)10/h11-12H,3H2,1-2H3,(H,14,15)/p+1
InChIKeyKCHJTXNHDQPXNZ-UHFFFAOYSA-O
XLogP-0.35
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.23
LogP ≤ 5-0.35
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(methylamino)methyl]-sulfanylidenephosphanium?
The IUPAC name of [[carboxymethyl-(2,2,2-trifluoroacetyl)amino]-bis(methylamino)methyl]-sulfanylidenephosphanium (CID 173428730) is [[carboxymethyl-(2,2,2-trifluoroacetyl)amino]-bis(methylamino)methyl]-sulfanylidenephosphanium.
What is the SMILES notation for [[carboxymethyl-(2,2,2-trifluoroacetyl)amino]-bis(methylamino)methyl]-sulfanylidenephosphanium?
The canonical SMILES for [[carboxymethyl-(2,2,2-trifluoroacetyl)amino]-bis(methylamino)methyl]-sulfanylidenephosphanium is CNC(NC)([PH+]=S)N(CC(=O)O)C(=O)C(F)(F)F.
What is the InChIKey of [[carboxymethyl-(2,2,2-trifluoroacetyl)amino]-bis(methylamino)methyl]-sulfanylidenephosphanium?
The InChIKey is KCHJTXNHDQPXNZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H11F3N3O3PS/c1-11-7(12-2,17-18)13(3-4(14)15)5(16)6(8,9)10/h11-12H,3H2,1-2H3,(H,14,15)/p+1.
What are the key properties of [[carboxymethyl-(2,2,2-trifluoroacetyl)amino]-bis(methylamino)methyl]-sulfanylidenephosphanium?
[[carboxymethyl-(2,2,2-trifluoroacetyl)amino]-bis(methylamino)methyl]-sulfanylidenephosphanium has a molecular weight of 306.23 g/mol, XLogP of -0.35, 6 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(methylamino)methyl]-sulfanylidenephosphanium is sourced from PubChem (CID 173428730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).