3,3-dimethylnonadecan-2-ylazanium hexafluorophosphate

C21H46F6NP — CID 140547733

IUPAC3,3-dimethylnonadecan-2-ylazanium hexafluorophosphate
SMILESCCCCCCCCCCCCCCCCC(C)(C)C(C)[NH3+].F[P-](F)(F)(F)(F)F
InChIInChI=1S/C21H45N.F6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(3,4)20(2)22;1-7(2,3,4,5)6/h20H,5-19,22H2,1-4H3;/q;-1/p+1
InChIKeyMLHXLSAYQMLPQC-UHFFFAOYSA-O
MW457.57 g/mol
LogP9.90
Rot. Bonds16

About 3,3-dimethylnonadecan-2-ylazanium hexafluorophosphate

3,3-dimethylnonadecan-2-ylazanium hexafluorophosphate (PubChem CID 140547733) has the molecular formula C21H46F6NP and a molecular weight of 457.57 g/mol. Its IUPAC name is 3,3-dimethylnonadecan-2-ylazanium hexafluorophosphate.

Molecular Properties

Compound Name3,3-dimethylnonadecan-2-ylazanium hexafluorophosphate
PubChem CID140547733
Molecular FormulaC21H46F6NP
Molecular Weight457.57 g/mol
Exact Mass457.33
IUPAC Name3,3-dimethylnonadecan-2-ylazanium hexafluorophosphate
SMILESCCCCCCCCCCCCCCCCC(C)(C)C(C)[NH3+].F[P-](F)(F)(F)(F)F
InChIInChI=1S/C21H45N.F6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(3,4)20(2)22;1-7(2,3,4,5)6/h20H,5-19,22H2,1-4H3;/q;-1/p+1
InChIKeyMLHXLSAYQMLPQC-UHFFFAOYSA-O
XLogP9.90
TPSA27.64 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.57
LogP ≤ 59.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2,3,3-trimethyloctadecane
CID 90966938
3,3-dimethylnonan-2-ol
CID 19931299
3,3-dimethyldecan-2-ol
CID 87975868
ethane;2,3,3-trimethyloctane
CID 142049944
4,5,5-trimethyldodecane
CID 123360574
16,16,21,21-tetramethylhexatriacontane
CID 174880889
2,2,4,4-tetramethyl-3-propan-2-ylnonane
CID 21202923
11-(2-methylheptan-2-yl)docosane
CID 57252514
2,3-dimethyltridecan-3-ol
CID 14591139
3,3-dimethyl-N-propan-2-ylnonan-2-amine
CID 155353208
14-hexyl-13-(2-methylundecan-2-yl)triacontane
CID 19962270
2,3-dimethyl-3-propan-2-yldodecane
CID 150435624

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylnonadecan-2-ylazanium hexafluorophosphate?
The IUPAC name of 3,3-dimethylnonadecan-2-ylazanium hexafluorophosphate (CID 140547733) is 3,3-dimethylnonadecan-2-ylazanium hexafluorophosphate.
What is the SMILES notation for 3,3-dimethylnonadecan-2-ylazanium hexafluorophosphate?
The canonical SMILES for 3,3-dimethylnonadecan-2-ylazanium hexafluorophosphate is CCCCCCCCCCCCCCCCC(C)(C)C(C)[NH3+].F[P-](F)(F)(F)(F)F.
What is the InChIKey of 3,3-dimethylnonadecan-2-ylazanium hexafluorophosphate?
The InChIKey is MLHXLSAYQMLPQC-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H45N.F6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(3,4)20(2)22;1-7(2,3,4,5)6/h20H,5-19,22H2,1-4H3;/q;-1/p+1.
What are the key properties of 3,3-dimethylnonadecan-2-ylazanium hexafluorophosphate?
3,3-dimethylnonadecan-2-ylazanium hexafluorophosphate has a molecular weight of 457.57 g/mol, XLogP of 9.90, 16 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylnonadecan-2-ylazanium hexafluorophosphate is sourced from PubChem (CID 140547733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).