1-[4-[3-(2,2,3,3,4,4-hexafluoropentoxy)-2-hydroxypropyl]-1,4-dimethylpiperazine-1,4-diium-1-yl]-3-(2,2,3-trifluoropropoxy)propan-2-ol

C20H35F9N2O4+2 — CID 58194899

IUPAC1-[4-[3-(2,2,3,3,4,4-hexafluoropentoxy)-2-hydroxypropyl]-1,4-dimethylpiperazine-1,4-diium-1-yl]-3-(2,2,3-trifluoropropoxy)propan-2-ol
SMILESCC(F)(F)C(F)(F)C(F)(F)COCC(O)C[N+]1(C)CC[N+](C)(CC(O)COCC(F)(F)CF)CC1
InChIInChI=1S/C20H35F9N2O4/c1-17(22,23)20(28,29)19(26,27)14-35-11-16(33)9-31(3)6-4-30(2,5-7-31)8-15(32)10-34-13-18(24,25)12-21/h15-16,32-33H,4-14H2,1-3H3/q+2
InChIKeyZBBBLMAEGNISLK-UHFFFAOYSA-N
MW538.49 g/mol
LogP2.18
Rot. Bonds15

About 1-[4-[3-(2,2,3,3,4,4-hexafluoropentoxy)-2-hydroxypropyl]-1,4-dimethylpiperazine-1,4-diium-1-yl]-3-(2,2,3-trifluoropropoxy)propan-2-ol

1-[4-[3-(2,2,3,3,4,4-hexafluoropentoxy)-2-hydroxypropyl]-1,4-dimethylpiperazine-1,4-diium-1-yl]-3-(2,2,3-trifluoropropoxy)propan-2-ol (PubChem CID 58194899) has the molecular formula C20H35F9N2O4+2 and a molecular weight of 538.49 g/mol. Its IUPAC name is 1-[4-[3-(2,2,3,3,4,4-hexafluoropentoxy)-2-hydroxypropyl]-1,4-dimethylpiperazine-1,4-diium-1-yl]-3-(2,2,3-trifluoropropoxy)propan-2-ol.

Molecular Properties

Compound Name1-[4-[3-(2,2,3,3,4,4-hexafluoropentoxy)-2-hydroxypropyl]-1,4-dimethylpiperazine-1,4-diium-1-yl]-3-(2,2,3-trifluoropropoxy)propan-2-ol
PubChem CID58194899
Molecular FormulaC20H35F9N2O4+2
Molecular Weight538.49 g/mol
Exact Mass538.24
IUPAC Name1-[4-[3-(2,2,3,3,4,4-hexafluoropentoxy)-2-hydroxypropyl]-1,4-dimethylpiperazine-1,4-diium-1-yl]-3-(2,2,3-trifluoropropoxy)propan-2-ol
SMILESCC(F)(F)C(F)(F)C(F)(F)COCC(O)C[N+]1(C)CC[N+](C)(CC(O)COCC(F)(F)CF)CC1
InChIInChI=1S/C20H35F9N2O4/c1-17(22,23)20(28,29)19(26,27)14-35-11-16(33)9-31(3)6-4-30(2,5-7-31)8-15(32)10-34-13-18(24,25)12-21/h15-16,32-33H,4-14H2,1-3H3/q+2
InChIKeyZBBBLMAEGNISLK-UHFFFAOYSA-N
XLogP2.18
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.49
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 1-[4-[3-(2,2,3,3,4,4-hexafluoropentoxy)-2-hydroxypropyl]-1,4-dimethylpiperazine-1,4-diium-1-yl]-3-(2,2,3-trifluoropropoxy)propan-2-ol?
The IUPAC name of 1-[4-[3-(2,2,3,3,4,4-hexafluoropentoxy)-2-hydroxypropyl]-1,4-dimethylpiperazine-1,4-diium-1-yl]-3-(2,2,3-trifluoropropoxy)propan-2-ol (CID 58194899) is 1-[4-[3-(2,2,3,3,4,4-hexafluoropentoxy)-2-hydroxypropyl]-1,4-dimethylpiperazine-1,4-diium-1-yl]-3-(2,2,3-trifluoropropoxy)propan-2-ol.
What is the SMILES notation for 1-[4-[3-(2,2,3,3,4,4-hexafluoropentoxy)-2-hydroxypropyl]-1,4-dimethylpiperazine-1,4-diium-1-yl]-3-(2,2,3-trifluoropropoxy)propan-2-ol?
The canonical SMILES for 1-[4-[3-(2,2,3,3,4,4-hexafluoropentoxy)-2-hydroxypropyl]-1,4-dimethylpiperazine-1,4-diium-1-yl]-3-(2,2,3-trifluoropropoxy)propan-2-ol is CC(F)(F)C(F)(F)C(F)(F)COCC(O)C[N+]1(C)CC[N+](C)(CC(O)COCC(F)(F)CF)CC1.
What is the InChIKey of 1-[4-[3-(2,2,3,3,4,4-hexafluoropentoxy)-2-hydroxypropyl]-1,4-dimethylpiperazine-1,4-diium-1-yl]-3-(2,2,3-trifluoropropoxy)propan-2-ol?
The InChIKey is ZBBBLMAEGNISLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35F9N2O4/c1-17(22,23)20(28,29)19(26,27)14-35-11-16(33)9-31(3)6-4-30(2,5-7-31)8-15(32)10-34-13-18(24,25)12-21/h15-16,32-33H,4-14H2,1-3H3/q+2.
What are the key properties of 1-[4-[3-(2,2,3,3,4,4-hexafluoropentoxy)-2-hydroxypropyl]-1,4-dimethylpiperazine-1,4-diium-1-yl]-3-(2,2,3-trifluoropropoxy)propan-2-ol?
1-[4-[3-(2,2,3,3,4,4-hexafluoropentoxy)-2-hydroxypropyl]-1,4-dimethylpiperazine-1,4-diium-1-yl]-3-(2,2,3-trifluoropropoxy)propan-2-ol has a molecular weight of 538.49 g/mol, XLogP of 2.18, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(2,2,3,3,4,4-hexafluoropentoxy)-2-hydroxypropyl]-1,4-dimethylpiperazine-1,4-diium-1-yl]-3-(2,2,3-trifluoropropoxy)propan-2-ol is sourced from PubChem (CID 58194899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).