2-[dimethyl(octyl)azaniumyl]ethyl-dimethyl-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)azanium

C23H39F13N2+2 — CID 102409926

IUPAC2-[dimethyl(octyl)azaniumyl]ethyl-dimethyl-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)azanium
SMILESCCCCCCCC[N+](C)(C)CC[N+](C)(C)CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C23H39F13N2/c1-6-7-8-9-10-11-14-37(2,3)16-17-38(4,5)15-12-13-18(24,25)19(26,27)20(28,29)21(30,31)22(32,33)23(34,35)36/h6-17H2,1-5H3/q+2
InChIKeyRVTSLCICIRXZGE-UHFFFAOYSA-N
MW590.55 g/mol
LogP8.02
Rot. Bonds18

About 2-[dimethyl(octyl)azaniumyl]ethyl-dimethyl-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)azanium

2-[dimethyl(octyl)azaniumyl]ethyl-dimethyl-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)azanium (PubChem CID 102409926) has the molecular formula C23H39F13N2+2 and a molecular weight of 590.55 g/mol. Its IUPAC name is 2-[dimethyl(octyl)azaniumyl]ethyl-dimethyl-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)azanium.

Molecular Properties

Compound Name2-[dimethyl(octyl)azaniumyl]ethyl-dimethyl-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)azanium
PubChem CID102409926
Molecular FormulaC23H39F13N2+2
Molecular Weight590.55 g/mol
Exact Mass590.29
IUPAC Name2-[dimethyl(octyl)azaniumyl]ethyl-dimethyl-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)azanium
SMILESCCCCCCCC[N+](C)(C)CC[N+](C)(C)CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C23H39F13N2/c1-6-7-8-9-10-11-14-37(2,3)16-17-38(4,5)15-12-13-18(24,25)19(26,27)20(28,29)21(30,31)22(32,33)23(34,35)36/h6-17H2,1-5H3/q+2
InChIKeyRVTSLCICIRXZGE-UHFFFAOYSA-N
XLogP8.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.55
LogP ≤ 58.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluorooctacosane
CID 99647814
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluorotridecane
CID 15266676
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluoroicosane
CID 22404665
1,1,1,2,2,3,3,4,4,5,5-undecafluoroundecane
CID 98452289
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorodotriacontane
CID 138394291
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluorotetradecane
CID 22002799
1,1,1,2,2,3,3,4,4-nonafluorooctane
CID 22002951
9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16-hexadecafluorohexacosane
CID 89419205
tributyl(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)azanium
CID 101266963
1,1,1,2,2,3,3-heptafluoroicosane
CID 98452405
2-[dimethyl(tetradecyl)azaniumyl]ethyl-[5-[2-[dodecyl(dimethyl)azaniumyl]ethyl-dimethylazaniumyl]pentyl]-dimethylazanium;dodecyl-[2-[5-[2-[dodecyl(dimethyl)azaniumyl]ethyl-dimethylazaniumyl]pentyl-dimethylazaniumyl]ethyl]-dimethylazanium
CID 161173678
carboxymethyl-dimethyl-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)azanium
CID 163324330

Frequently Asked Questions

What is the IUPAC name of 2-[dimethyl(octyl)azaniumyl]ethyl-dimethyl-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)azanium?
The IUPAC name of 2-[dimethyl(octyl)azaniumyl]ethyl-dimethyl-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)azanium (CID 102409926) is 2-[dimethyl(octyl)azaniumyl]ethyl-dimethyl-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)azanium.
What is the SMILES notation for 2-[dimethyl(octyl)azaniumyl]ethyl-dimethyl-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)azanium?
The canonical SMILES for 2-[dimethyl(octyl)azaniumyl]ethyl-dimethyl-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)azanium is CCCCCCCC[N+](C)(C)CC[N+](C)(C)CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-[dimethyl(octyl)azaniumyl]ethyl-dimethyl-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)azanium?
The InChIKey is RVTSLCICIRXZGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39F13N2/c1-6-7-8-9-10-11-14-37(2,3)16-17-38(4,5)15-12-13-18(24,25)19(26,27)20(28,29)21(30,31)22(32,33)23(34,35)36/h6-17H2,1-5H3/q+2.
What are the key properties of 2-[dimethyl(octyl)azaniumyl]ethyl-dimethyl-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)azanium?
2-[dimethyl(octyl)azaniumyl]ethyl-dimethyl-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)azanium has a molecular weight of 590.55 g/mol, XLogP of 8.02, 18 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[dimethyl(octyl)azaniumyl]ethyl-dimethyl-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)azanium is sourced from PubChem (CID 102409926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).