[2-[bis(trifluoromethylsulfonyl)amino]butan-2-ylamino]-trimethylphosphanium

C9H18F6N2O4PS2+ — CID 126608041

IUPAC[2-[bis(trifluoromethylsulfonyl)amino]butan-2-ylamino]-trimethylphosphanium
SMILESCCC(C)(N[P+](C)(C)C)N(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H18F6N2O4PS2/c1-6-7(2,16-22(3,4)5)17(23(18,19)8(10,11)12)24(20,21)9(13,14)15/h16H,6H2,1-5H3/q+1
InChIKeyIYYCAGRKLPYYKM-UHFFFAOYSA-N
MW427.35 g/mol
LogP2.53
Rot. Bonds6

About [2-[bis(trifluoromethylsulfonyl)amino]butan-2-ylamino]-trimethylphosphanium

[2-[bis(trifluoromethylsulfonyl)amino]butan-2-ylamino]-trimethylphosphanium (PubChem CID 126608041) has the molecular formula C9H18F6N2O4PS2+ and a molecular weight of 427.35 g/mol. Its IUPAC name is [2-[bis(trifluoromethylsulfonyl)amino]butan-2-ylamino]-trimethylphosphanium.

Molecular Properties

Compound Name[2-[bis(trifluoromethylsulfonyl)amino]butan-2-ylamino]-trimethylphosphanium
PubChem CID126608041
Molecular FormulaC9H18F6N2O4PS2+
Molecular Weight427.35 g/mol
Exact Mass427.03
IUPAC Name[2-[bis(trifluoromethylsulfonyl)amino]butan-2-ylamino]-trimethylphosphanium
SMILESCCC(C)(N[P+](C)(C)C)N(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H18F6N2O4PS2/c1-6-7(2,16-22(3,4)5)17(23(18,19)8(10,11)12)24(20,21)9(13,14)15/h16H,6H2,1-5H3/q+1
InChIKeyIYYCAGRKLPYYKM-UHFFFAOYSA-N
XLogP2.53
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.35
LogP ≤ 52.53
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 [2-[bis(trifluoromethylsulfonyl)amino]butan-2-ylamino]-trimethylphosphanium?
The IUPAC name of [2-[bis(trifluoromethylsulfonyl)amino]butan-2-ylamino]-trimethylphosphanium (CID 126608041) is [2-[bis(trifluoromethylsulfonyl)amino]butan-2-ylamino]-trimethylphosphanium.
What is the SMILES notation for [2-[bis(trifluoromethylsulfonyl)amino]butan-2-ylamino]-trimethylphosphanium?
The canonical SMILES for [2-[bis(trifluoromethylsulfonyl)amino]butan-2-ylamino]-trimethylphosphanium is CCC(C)(N[P+](C)(C)C)N(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.
What is the InChIKey of [2-[bis(trifluoromethylsulfonyl)amino]butan-2-ylamino]-trimethylphosphanium?
The InChIKey is IYYCAGRKLPYYKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F6N2O4PS2/c1-6-7(2,16-22(3,4)5)17(23(18,19)8(10,11)12)24(20,21)9(13,14)15/h16H,6H2,1-5H3/q+1.
What are the key properties of [2-[bis(trifluoromethylsulfonyl)amino]butan-2-ylamino]-trimethylphosphanium?
[2-[bis(trifluoromethylsulfonyl)amino]butan-2-ylamino]-trimethylphosphanium has a molecular weight of 427.35 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[bis(trifluoromethylsulfonyl)amino]butan-2-ylamino]-trimethylphosphanium is sourced from PubChem (CID 126608041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).