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

C33H48F24N3O6+3 — CID 58194903

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
SMILESC[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/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/h19-24,61-63H,4-18H2,1-3H3/q+3
InChIKeyMBCJLFRSUZWZNH-UHFFFAOYSA-N
MW1038.71 g/mol
LogP5.99
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

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 (PubChem CID 58194903) has the molecular formula C33H48F24N3O6+3 and a molecular weight of 1038.71 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.

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
PubChem CID58194903
Molecular FormulaC33H48F24N3O6+3
Molecular Weight1038.71 g/mol
Exact Mass1038.31
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
SMILESC[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/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/h19-24,61-63H,4-18H2,1-3H3/q+3
InChIKeyMBCJLFRSUZWZNH-UHFFFAOYSA-N
XLogP5.99
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds30
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001038.71
LogP ≤ 55.99
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'}

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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?
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 (CID 58194903) 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.
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?
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 is 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?
The InChIKey is MBCJLFRSUZWZNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48F24N3O6/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/h19-24,61-63H,4-18H2,1-3H3/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?
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 has a molecular weight of 1038.71 g/mol, XLogP of 5.99, 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 is sourced from PubChem (CID 58194903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).