2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-1-[4-(2-hydroxyethyl)-4-methylpiperazin-4-ium-1-yl]heptan-1-one chloride

C14H16ClF13N2O2 — CID 165364409

IUPAC2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-1-[4-(2-hydroxyethyl)-4-methylpiperazin-4-ium-1-yl]heptan-1-one chloride
SMILESC[N+]1(CCO)CCN(C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC1.[Cl-]
InChIInChI=1S/C14H16F13N2O2.ClH/c1-29(6-7-30)4-2-28(3-5-29)8(31)9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27;/h30H,2-7H2,1H3;1H/q+1;/p-1
InChIKeyKLPRMUSMIHASQA-UHFFFAOYSA-M
MW526.72 g/mol
LogP0.01
Rot. Bonds7

About 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-1-[4-(2-hydroxyethyl)-4-methylpiperazin-4-ium-1-yl]heptan-1-one chloride

2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-1-[4-(2-hydroxyethyl)-4-methylpiperazin-4-ium-1-yl]heptan-1-one chloride (PubChem CID 165364409) has the molecular formula C14H16ClF13N2O2 and a molecular weight of 526.72 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-1-[4-(2-hydroxyethyl)-4-methylpiperazin-4-ium-1-yl]heptan-1-one chloride.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-1-[4-(2-hydroxyethyl)-4-methylpiperazin-4-ium-1-yl]heptan-1-one chloride
PubChem CID165364409
Molecular FormulaC14H16ClF13N2O2
Molecular Weight526.72 g/mol
Exact Mass526.07
IUPAC Name2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-1-[4-(2-hydroxyethyl)-4-methylpiperazin-4-ium-1-yl]heptan-1-one chloride
SMILESC[N+]1(CCO)CCN(C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC1.[Cl-]
InChIInChI=1S/C14H16F13N2O2.ClH/c1-29(6-7-30)4-2-28(3-5-29)8(31)9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27;/h30H,2-7H2,1H3;1H/q+1;/p-1
InChIKeyKLPRMUSMIHASQA-UHFFFAOYSA-M
XLogP0.01
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.72
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-1-[4-(2-hydroxyethyl)-4-methylpiperazin-4-ium-1-yl]heptan-1-one chloride?
The IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-1-[4-(2-hydroxyethyl)-4-methylpiperazin-4-ium-1-yl]heptan-1-one chloride (CID 165364409) is 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-1-[4-(2-hydroxyethyl)-4-methylpiperazin-4-ium-1-yl]heptan-1-one chloride.
What is the SMILES notation for 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-1-[4-(2-hydroxyethyl)-4-methylpiperazin-4-ium-1-yl]heptan-1-one chloride?
The canonical SMILES for 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-1-[4-(2-hydroxyethyl)-4-methylpiperazin-4-ium-1-yl]heptan-1-one chloride is C[N+]1(CCO)CCN(C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC1.[Cl-].
What is the InChIKey of 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-1-[4-(2-hydroxyethyl)-4-methylpiperazin-4-ium-1-yl]heptan-1-one chloride?
The InChIKey is KLPRMUSMIHASQA-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H16F13N2O2.ClH/c1-29(6-7-30)4-2-28(3-5-29)8(31)9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27;/h30H,2-7H2,1H3;1H/q+1;/p-1.
What are the key properties of 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-1-[4-(2-hydroxyethyl)-4-methylpiperazin-4-ium-1-yl]heptan-1-one chloride?
2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-1-[4-(2-hydroxyethyl)-4-methylpiperazin-4-ium-1-yl]heptan-1-one chloride has a molecular weight of 526.72 g/mol, XLogP of 0.01, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-1-[4-(2-hydroxyethyl)-4-methylpiperazin-4-ium-1-yl]heptan-1-one chloride is sourced from PubChem (CID 165364409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).