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

C11H20F3N3O3PS+ — CID 173410296

IUPAC[[carboxymethyl-(2,2,2-trifluoroacetyl)amino]-bis(propan-2-ylamino)methyl]-sulfanylidenephosphanium
SMILESCC(C)NC(NC(C)C)([PH+]=S)N(CC(=O)O)C(=O)C(F)(F)F
InChIInChI=1S/C11H19F3N3O3PS/c1-6(2)15-11(21-22,16-7(3)4)17(5-8(18)19)9(20)10(12,13)14/h6-7,15-16H,5H2,1-4H3,(H,18,19)/p+1
InChIKeyYSGOKFASBOARKI-UHFFFAOYSA-O
MW362.33 g/mol
LogP1.21
Rot. Bonds8

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

[[carboxymethyl-(2,2,2-trifluoroacetyl)amino]-bis(propan-2-ylamino)methyl]-sulfanylidenephosphanium (PubChem CID 173410296) has the molecular formula C11H20F3N3O3PS+ and a molecular weight of 362.33 g/mol. Its IUPAC name is [[carboxymethyl-(2,2,2-trifluoroacetyl)amino]-bis(propan-2-ylamino)methyl]-sulfanylidenephosphanium.

Molecular Properties

Compound Name[[carboxymethyl-(2,2,2-trifluoroacetyl)amino]-bis(propan-2-ylamino)methyl]-sulfanylidenephosphanium
PubChem CID173410296
Molecular FormulaC11H20F3N3O3PS+
Molecular Weight362.33 g/mol
Exact Mass362.09
IUPAC Name[[carboxymethyl-(2,2,2-trifluoroacetyl)amino]-bis(propan-2-ylamino)methyl]-sulfanylidenephosphanium
SMILESCC(C)NC(NC(C)C)([PH+]=S)N(CC(=O)O)C(=O)C(F)(F)F
InChIInChI=1S/C11H19F3N3O3PS/c1-6(2)15-11(21-22,16-7(3)4)17(5-8(18)19)9(20)10(12,13)14/h6-7,15-16H,5H2,1-4H3,(H,18,19)/p+1
InChIKeyYSGOKFASBOARKI-UHFFFAOYSA-O
XLogP1.21
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.33
LogP ≤ 51.21
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(propan-2-ylamino)methyl]-sulfanylidenephosphanium?
The IUPAC name of [[carboxymethyl-(2,2,2-trifluoroacetyl)amino]-bis(propan-2-ylamino)methyl]-sulfanylidenephosphanium (CID 173410296) is [[carboxymethyl-(2,2,2-trifluoroacetyl)amino]-bis(propan-2-ylamino)methyl]-sulfanylidenephosphanium.
What is the SMILES notation for [[carboxymethyl-(2,2,2-trifluoroacetyl)amino]-bis(propan-2-ylamino)methyl]-sulfanylidenephosphanium?
The canonical SMILES for [[carboxymethyl-(2,2,2-trifluoroacetyl)amino]-bis(propan-2-ylamino)methyl]-sulfanylidenephosphanium is CC(C)NC(NC(C)C)([PH+]=S)N(CC(=O)O)C(=O)C(F)(F)F.
What is the InChIKey of [[carboxymethyl-(2,2,2-trifluoroacetyl)amino]-bis(propan-2-ylamino)methyl]-sulfanylidenephosphanium?
The InChIKey is YSGOKFASBOARKI-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H19F3N3O3PS/c1-6(2)15-11(21-22,16-7(3)4)17(5-8(18)19)9(20)10(12,13)14/h6-7,15-16H,5H2,1-4H3,(H,18,19)/p+1.
What are the key properties of [[carboxymethyl-(2,2,2-trifluoroacetyl)amino]-bis(propan-2-ylamino)methyl]-sulfanylidenephosphanium?
[[carboxymethyl-(2,2,2-trifluoroacetyl)amino]-bis(propan-2-ylamino)methyl]-sulfanylidenephosphanium has a molecular weight of 362.33 g/mol, XLogP of 1.21, 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(propan-2-ylamino)methyl]-sulfanylidenephosphanium is sourced from PubChem (CID 173410296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).