bis(bis(trifluoromethylsulfonyl)azanide);tripropyl(5-pyridin-1-ium-1-ylpentyl)phosphanium

C23H36F12N3O8PS4 — CID 162021253

IUPACbis(bis(trifluoromethylsulfonyl)azanide);tripropyl(5-pyridin-1-ium-1-ylpentyl)phosphanium
SMILESCCC[P+](CCC)(CCC)CCCCC[n+]1ccccc1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C19H36NP.2C2F6NO4S2/c1-4-16-21(17-5-2,18-6-3)19-12-8-11-15-20-13-9-7-10-14-20;2*3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h7,9-10,13-14H,4-6,8,11-12,15-19H2,1-3H3;;/q+2;2*-1
InChIKeyYUTXAZACAUPKPS-UHFFFAOYSA-N
MW869.77 g/mol
LogP7.51
Rot. Bonds16

About bis(bis(trifluoromethylsulfonyl)azanide);tripropyl(5-pyridin-1-ium-1-ylpentyl)phosphanium

bis(bis(trifluoromethylsulfonyl)azanide);tripropyl(5-pyridin-1-ium-1-ylpentyl)phosphanium (PubChem CID 162021253) has the molecular formula C23H36F12N3O8PS4 and a molecular weight of 869.77 g/mol. Its IUPAC name is bis(bis(trifluoromethylsulfonyl)azanide);tripropyl(5-pyridin-1-ium-1-ylpentyl)phosphanium.

Molecular Properties

Compound Namebis(bis(trifluoromethylsulfonyl)azanide);tripropyl(5-pyridin-1-ium-1-ylpentyl)phosphanium
PubChem CID162021253
Molecular FormulaC23H36F12N3O8PS4
Molecular Weight869.77 g/mol
Exact Mass869.09
IUPAC Namebis(bis(trifluoromethylsulfonyl)azanide);tripropyl(5-pyridin-1-ium-1-ylpentyl)phosphanium
SMILESCCC[P+](CCC)(CCC)CCCCC[n+]1ccccc1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C19H36NP.2C2F6NO4S2/c1-4-16-21(17-5-2,18-6-3)19-12-8-11-15-20-13-9-7-10-14-20;2*3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h7,9-10,13-14H,4-6,8,11-12,15-19H2,1-3H3;;/q+2;2*-1
InChIKeyYUTXAZACAUPKPS-UHFFFAOYSA-N
XLogP7.51
TPSA168.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.77
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(bis(trifluoromethylsulfonyl)azanide);tripropyl(5-pyridin-1-ium-1-ylpentyl)phosphanium?
The IUPAC name of bis(bis(trifluoromethylsulfonyl)azanide);tripropyl(5-pyridin-1-ium-1-ylpentyl)phosphanium (CID 162021253) is bis(bis(trifluoromethylsulfonyl)azanide);tripropyl(5-pyridin-1-ium-1-ylpentyl)phosphanium.
What is the SMILES notation for bis(bis(trifluoromethylsulfonyl)azanide);tripropyl(5-pyridin-1-ium-1-ylpentyl)phosphanium?
The canonical SMILES for bis(bis(trifluoromethylsulfonyl)azanide);tripropyl(5-pyridin-1-ium-1-ylpentyl)phosphanium is CCC[P+](CCC)(CCC)CCCCC[n+]1ccccc1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of bis(bis(trifluoromethylsulfonyl)azanide);tripropyl(5-pyridin-1-ium-1-ylpentyl)phosphanium?
The InChIKey is YUTXAZACAUPKPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36NP.2C2F6NO4S2/c1-4-16-21(17-5-2,18-6-3)19-12-8-11-15-20-13-9-7-10-14-20;2*3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h7,9-10,13-14H,4-6,8,11-12,15-19H2,1-3H3;;/q+2;2*-1.
What are the key properties of bis(bis(trifluoromethylsulfonyl)azanide);tripropyl(5-pyridin-1-ium-1-ylpentyl)phosphanium?
bis(bis(trifluoromethylsulfonyl)azanide);tripropyl(5-pyridin-1-ium-1-ylpentyl)phosphanium has a molecular weight of 869.77 g/mol, XLogP of 7.51, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(bis(trifluoromethylsulfonyl)azanide);tripropyl(5-pyridin-1-ium-1-ylpentyl)phosphanium is sourced from PubChem (CID 162021253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).