2-[1,4-bis[2-hydroxy-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propyl]-4-methylpiperazine-1,4-diium-1-yl]ethyl-[2-hydroxy-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propyl]-dimethylazanium;ethane

C37H60F24N3O6+3 — CID 157309754

IUPAC2-[1,4-bis[2-hydroxy-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propyl]-4-methylpiperazine-1,4-diium-1-yl]ethyl-[2-hydroxy-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propyl]-dimethylazanium;ethane
SMILESCC.CC.C[N+](C)(CC[N+]1(CC(O)COCC(F)(F)C(F)(F)C(F)(F)C(F)F)CC[N+](C)(CC(O)COCC(F)(F)C(F)(F)C(F)(F)C(F)F)CC1)CC(O)COCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C33H48F24N3O6.2C2H6/c1-58(2,10-19(61)13-64-16-25(40,41)31(52,53)28(46,47)22(34)35)4-7-60(12-21(63)15-66-18-27(44,45)33(56,57)30(50,51)24(38)39)8-5-59(3,6-9-60)11-20(62)14-65-17-26(42,43)32(54,55)29(48,49)23(36)37;2*1-2/h19-24,61-63H,4-18H2,1-3H3;2*1-2H3/q+3;;
InChIKeyCKYYVHSLLRJSFE-UHFFFAOYSA-N
MW1098.85 g/mol
LogP8.04
Rot. Bonds30

About 2-[1,4-bis[2-hydroxy-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propyl]-4-methylpiperazine-1,4-diium-1-yl]ethyl-[2-hydroxy-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propyl]-dimethylazanium;ethane

2-[1,4-bis[2-hydroxy-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propyl]-4-methylpiperazine-1,4-diium-1-yl]ethyl-[2-hydroxy-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propyl]-dimethylazanium;ethane (PubChem CID 157309754) has the molecular formula C37H60F24N3O6+3 and a molecular weight of 1098.85 g/mol. Its IUPAC name is 2-[1,4-bis[2-hydroxy-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propyl]-4-methylpiperazine-1,4-diium-1-yl]ethyl-[2-hydroxy-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propyl]-dimethylazanium;ethane.

Molecular Properties

Compound Name2-[1,4-bis[2-hydroxy-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propyl]-4-methylpiperazine-1,4-diium-1-yl]ethyl-[2-hydroxy-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propyl]-dimethylazanium;ethane
PubChem CID157309754
Molecular FormulaC37H60F24N3O6+3
Molecular Weight1098.85 g/mol
Exact Mass1098.41
IUPAC Name2-[1,4-bis[2-hydroxy-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propyl]-4-methylpiperazine-1,4-diium-1-yl]ethyl-[2-hydroxy-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propyl]-dimethylazanium;ethane
SMILESCC.CC.C[N+](C)(CC[N+]1(CC(O)COCC(F)(F)C(F)(F)C(F)(F)C(F)F)CC[N+](C)(CC(O)COCC(F)(F)C(F)(F)C(F)(F)C(F)F)CC1)CC(O)COCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C33H48F24N3O6.2C2H6/c1-58(2,10-19(61)13-64-16-25(40,41)31(52,53)28(46,47)22(34)35)4-7-60(12-21(63)15-66-18-27(44,45)33(56,57)30(50,51)24(38)39)8-5-59(3,6-9-60)11-20(62)14-65-17-26(42,43)32(54,55)29(48,49)23(36)37;2*1-2/h19-24,61-63H,4-18H2,1-3H3;2*1-2H3/q+3;;
InChIKeyCKYYVHSLLRJSFE-UHFFFAOYSA-N
XLogP8.04
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds30
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001098.85
LogP ≤ 58.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-[1,4-bis[2-hydroxy-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propyl]-4-methylpiperazine-1,4-diium-1-yl]ethyl-[2-hydroxy-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propyl]-dimethylazanium;ethane with MolForge

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Related Compounds

1-[4-[2-hydroxy-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propan-2-ol
CID 58194915
3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propane-1,2-diol
CID 14909231
1,3-bis(2,2,3,3,4,4,5,5,6,6-decafluorohexoxy)propan-2-ol
CID 172565018
1,3-bis(2,2,3,3,4,4,4-heptafluorobutoxy)propan-2-ol
CID 98454538
(2R)-1-(benzylamino)-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propan-2-ol
CID 98082099
1-(2,2,3,3,4,4,4-heptafluorobutoxy)-3-(2,2,3,3,3-pentafluoropropoxy)propan-2-ol
CID 142737837
1-methyl-1-[1-(2,2,3,3,4,4,5,5-octafluoropentoxy)ethyl]piperidin-1-ium
CID 138687382
3-amino-4-(2,2,3,3,4,4,5,5-octafluoropentoxy)butanoic acid
CID 170872803
bis(trifluoromethylsulfonyl)azanide;1-methyl-1-[2-(2,2,3,3,4,4,5,5-octafluoropentoxy)ethyl]-2,3-dihydropyrrol-1-ium
CID 162464921
(2R)-3-(2,2,3,3,4,4,4-heptafluorobutoxy)propane-1,2-diol
CID 95757053
2-(2,2,3,3,4,4,5,5-octafluoropentoxy)ethanamine
CID 134263886
6,6,7,7,8,8,9,9-octafluoro-1-(oxiran-2-ylmethoxy)nonan-2-ol
CID 139989468

Frequently Asked Questions

What is the IUPAC name of 2-[1,4-bis[2-hydroxy-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propyl]-4-methylpiperazine-1,4-diium-1-yl]ethyl-[2-hydroxy-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propyl]-dimethylazanium;ethane?
The IUPAC name of 2-[1,4-bis[2-hydroxy-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propyl]-4-methylpiperazine-1,4-diium-1-yl]ethyl-[2-hydroxy-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propyl]-dimethylazanium;ethane (CID 157309754) is 2-[1,4-bis[2-hydroxy-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propyl]-4-methylpiperazine-1,4-diium-1-yl]ethyl-[2-hydroxy-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propyl]-dimethylazanium;ethane.
What is the SMILES notation for 2-[1,4-bis[2-hydroxy-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propyl]-4-methylpiperazine-1,4-diium-1-yl]ethyl-[2-hydroxy-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propyl]-dimethylazanium;ethane?
The canonical SMILES for 2-[1,4-bis[2-hydroxy-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propyl]-4-methylpiperazine-1,4-diium-1-yl]ethyl-[2-hydroxy-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propyl]-dimethylazanium;ethane is CC.CC.C[N+](C)(CC[N+]1(CC(O)COCC(F)(F)C(F)(F)C(F)(F)C(F)F)CC[N+](C)(CC(O)COCC(F)(F)C(F)(F)C(F)(F)C(F)F)CC1)CC(O)COCC(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 2-[1,4-bis[2-hydroxy-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propyl]-4-methylpiperazine-1,4-diium-1-yl]ethyl-[2-hydroxy-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propyl]-dimethylazanium;ethane?
The InChIKey is CKYYVHSLLRJSFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48F24N3O6.2C2H6/c1-58(2,10-19(61)13-64-16-25(40,41)31(52,53)28(46,47)22(34)35)4-7-60(12-21(63)15-66-18-27(44,45)33(56,57)30(50,51)24(38)39)8-5-59(3,6-9-60)11-20(62)14-65-17-26(42,43)32(54,55)29(48,49)23(36)37;2*1-2/h19-24,61-63H,4-18H2,1-3H3;2*1-2H3/q+3;;.
What are the key properties of 2-[1,4-bis[2-hydroxy-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propyl]-4-methylpiperazine-1,4-diium-1-yl]ethyl-[2-hydroxy-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propyl]-dimethylazanium;ethane?
2-[1,4-bis[2-hydroxy-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propyl]-4-methylpiperazine-1,4-diium-1-yl]ethyl-[2-hydroxy-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propyl]-dimethylazanium;ethane has a molecular weight of 1098.85 g/mol, XLogP of 8.04, 30 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,4-bis[2-hydroxy-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propyl]-4-methylpiperazine-1,4-diium-1-yl]ethyl-[2-hydroxy-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propyl]-dimethylazanium;ethane is sourced from PubChem (CID 157309754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).