4-methylpentyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)azanium

C13H15F15N+ — CID 22348777

IUPAC4-methylpentyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)azanium
SMILESCC(C)CCC[NH2+]C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H14F15N/c1-6(2)4-3-5-29-13(27,28)11(22,23)9(18,19)7(14,15)8(16,17)10(20,21)12(24,25)26/h6,29H,3-5H2,1-2H3/p+1
InChIKeyBLYGTBIGWDOWBD-UHFFFAOYSA-O
MW470.24 g/mol
LogP5.32
Rot. Bonds10

About 4-methylpentyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)azanium

4-methylpentyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)azanium (PubChem CID 22348777) has the molecular formula C13H15F15N+ and a molecular weight of 470.24 g/mol. Its IUPAC name is 4-methylpentyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)azanium.

Molecular Properties

Compound Name4-methylpentyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)azanium
PubChem CID22348777
Molecular FormulaC13H15F15N+
Molecular Weight470.24 g/mol
Exact Mass470.10
IUPAC Name4-methylpentyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)azanium
SMILESCC(C)CCC[NH2+]C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H14F15N/c1-6(2)4-3-5-29-13(27,28)11(22,23)9(18,19)7(14,15)8(16,17)10(20,21)12(24,25)26/h6,29H,3-5H2,1-2H3/p+1
InChIKeyBLYGTBIGWDOWBD-UHFFFAOYSA-O
XLogP5.32
TPSA16.61 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.24
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 4-methylpentyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-methylpentyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)azanium?
The IUPAC name of 4-methylpentyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)azanium (CID 22348777) is 4-methylpentyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)azanium.
What is the SMILES notation for 4-methylpentyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)azanium?
The canonical SMILES for 4-methylpentyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)azanium is CC(C)CCC[NH2+]C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 4-methylpentyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)azanium?
The InChIKey is BLYGTBIGWDOWBD-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H14F15N/c1-6(2)4-3-5-29-13(27,28)11(22,23)9(18,19)7(14,15)8(16,17)10(20,21)12(24,25)26/h6,29H,3-5H2,1-2H3/p+1.
What are the key properties of 4-methylpentyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)azanium?
4-methylpentyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)azanium has a molecular weight of 470.24 g/mol, XLogP of 5.32, 10 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)azanium is sourced from PubChem (CID 22348777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).