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

C13H24F3N3O3PS+ — CID 173428463

IUPAC[bis(butylamino)-[carboxymethyl-(2,2,2-trifluoroacetyl)amino]methyl]-sulfanylidenephosphanium
SMILESCCCCNC(NCCCC)([PH+]=S)N(CC(=O)O)C(=O)C(F)(F)F
InChIInChI=1S/C13H23F3N3O3PS/c1-3-5-7-17-13(23-24,18-8-6-4-2)19(9-10(20)21)11(22)12(14,15)16/h17-18H,3-9H2,1-2H3,(H,20,21)/p+1
InChIKeyMDLXRLCIHFSZCS-UHFFFAOYSA-O
MW390.39 g/mol
LogP1.99
Rot. Bonds12

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

[bis(butylamino)-[carboxymethyl-(2,2,2-trifluoroacetyl)amino]methyl]-sulfanylidenephosphanium (PubChem CID 173428463) has the molecular formula C13H24F3N3O3PS+ and a molecular weight of 390.39 g/mol. Its IUPAC name is [bis(butylamino)-[carboxymethyl-(2,2,2-trifluoroacetyl)amino]methyl]-sulfanylidenephosphanium.

Molecular Properties

Compound Name[bis(butylamino)-[carboxymethyl-(2,2,2-trifluoroacetyl)amino]methyl]-sulfanylidenephosphanium
PubChem CID173428463
Molecular FormulaC13H24F3N3O3PS+
Molecular Weight390.39 g/mol
Exact Mass390.12
IUPAC Name[bis(butylamino)-[carboxymethyl-(2,2,2-trifluoroacetyl)amino]methyl]-sulfanylidenephosphanium
SMILESCCCCNC(NCCCC)([PH+]=S)N(CC(=O)O)C(=O)C(F)(F)F
InChIInChI=1S/C13H23F3N3O3PS/c1-3-5-7-17-13(23-24,18-8-6-4-2)19(9-10(20)21)11(22)12(14,15)16/h17-18H,3-9H2,1-2H3,(H,20,21)/p+1
InChIKeyMDLXRLCIHFSZCS-UHFFFAOYSA-O
XLogP1.99
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.39
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 [bis(butylamino)-[carboxymethyl-(2,2,2-trifluoroacetyl)amino]methyl]-sulfanylidenephosphanium?
The IUPAC name of [bis(butylamino)-[carboxymethyl-(2,2,2-trifluoroacetyl)amino]methyl]-sulfanylidenephosphanium (CID 173428463) is [bis(butylamino)-[carboxymethyl-(2,2,2-trifluoroacetyl)amino]methyl]-sulfanylidenephosphanium.
What is the SMILES notation for [bis(butylamino)-[carboxymethyl-(2,2,2-trifluoroacetyl)amino]methyl]-sulfanylidenephosphanium?
The canonical SMILES for [bis(butylamino)-[carboxymethyl-(2,2,2-trifluoroacetyl)amino]methyl]-sulfanylidenephosphanium is CCCCNC(NCCCC)([PH+]=S)N(CC(=O)O)C(=O)C(F)(F)F.
What is the InChIKey of [bis(butylamino)-[carboxymethyl-(2,2,2-trifluoroacetyl)amino]methyl]-sulfanylidenephosphanium?
The InChIKey is MDLXRLCIHFSZCS-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H23F3N3O3PS/c1-3-5-7-17-13(23-24,18-8-6-4-2)19(9-10(20)21)11(22)12(14,15)16/h17-18H,3-9H2,1-2H3,(H,20,21)/p+1.
What are the key properties of [bis(butylamino)-[carboxymethyl-(2,2,2-trifluoroacetyl)amino]methyl]-sulfanylidenephosphanium?
[bis(butylamino)-[carboxymethyl-(2,2,2-trifluoroacetyl)amino]methyl]-sulfanylidenephosphanium has a molecular weight of 390.39 g/mol, XLogP of 1.99, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [bis(butylamino)-[carboxymethyl-(2,2,2-trifluoroacetyl)amino]methyl]-sulfanylidenephosphanium is sourced from PubChem (CID 173428463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).