dimethyl-[9-(methylamino)-9H-phenalen-1-yl]azanium tetrafluoroborate

C16H19BF4N2 — CID 88723036

IUPACdimethyl-[9-(methylamino)-9H-phenalen-1-yl]azanium tetrafluoroborate
SMILESCNC1C=Cc2cccc3ccc([NH+](C)C)c1c23.F[B-](F)(F)F
InChIInChI=1S/C16H18N2.BF4/c1-17-13-9-7-11-5-4-6-12-8-10-14(18(2)3)16(13)15(11)12;2-1(3,4)5/h4-10,13,17H,1-3H3;/q;-1/p+1
InChIKeyBFRVZDHDDITHQD-UHFFFAOYSA-O
MW326.15 g/mol
LogP3.20
Rot. Bonds2

About dimethyl-[9-(methylamino)-9H-phenalen-1-yl]azanium tetrafluoroborate

dimethyl-[9-(methylamino)-9H-phenalen-1-yl]azanium tetrafluoroborate (PubChem CID 88723036) has the molecular formula C16H19BF4N2 and a molecular weight of 326.15 g/mol. Its IUPAC name is dimethyl-[9-(methylamino)-9H-phenalen-1-yl]azanium tetrafluoroborate.

Molecular Properties

Compound Namedimethyl-[9-(methylamino)-9H-phenalen-1-yl]azanium tetrafluoroborate
PubChem CID88723036
Molecular FormulaC16H19BF4N2
Molecular Weight326.15 g/mol
Exact Mass326.16
IUPAC Namedimethyl-[9-(methylamino)-9H-phenalen-1-yl]azanium tetrafluoroborate
SMILESCNC1C=Cc2cccc3ccc([NH+](C)C)c1c23.F[B-](F)(F)F
InChIInChI=1S/C16H18N2.BF4/c1-17-13-9-7-11-5-4-6-12-8-10-14(18(2)3)16(13)15(11)12;2-1(3,4)5/h4-10,13,17H,1-3H3;/q;-1/p+1
InChIKeyBFRVZDHDDITHQD-UHFFFAOYSA-O
XLogP3.20
TPSA16.47 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.15
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl-[9-(methylamino)-9H-phenalen-1-yl]azanium tetrafluoroborate?
The IUPAC name of dimethyl-[9-(methylamino)-9H-phenalen-1-yl]azanium tetrafluoroborate (CID 88723036) is dimethyl-[9-(methylamino)-9H-phenalen-1-yl]azanium tetrafluoroborate.
What is the SMILES notation for dimethyl-[9-(methylamino)-9H-phenalen-1-yl]azanium tetrafluoroborate?
The canonical SMILES for dimethyl-[9-(methylamino)-9H-phenalen-1-yl]azanium tetrafluoroborate is CNC1C=Cc2cccc3ccc([NH+](C)C)c1c23.F[B-](F)(F)F.
What is the InChIKey of dimethyl-[9-(methylamino)-9H-phenalen-1-yl]azanium tetrafluoroborate?
The InChIKey is BFRVZDHDDITHQD-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H18N2.BF4/c1-17-13-9-7-11-5-4-6-12-8-10-14(18(2)3)16(13)15(11)12;2-1(3,4)5/h4-10,13,17H,1-3H3;/q;-1/p+1.
What are the key properties of dimethyl-[9-(methylamino)-9H-phenalen-1-yl]azanium tetrafluoroborate?
dimethyl-[9-(methylamino)-9H-phenalen-1-yl]azanium tetrafluoroborate has a molecular weight of 326.15 g/mol, XLogP of 3.20, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[9-(methylamino)-9H-phenalen-1-yl]azanium tetrafluoroborate is sourced from PubChem (CID 88723036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).