(3-ethyl-1-methoxypentan-3-yl)azanium tetrafluoroborate

C8H20BF4NO — CID 87204672

IUPAC(3-ethyl-1-methoxypentan-3-yl)azanium tetrafluoroborate
SMILESCCC([NH3+])(CC)CCOC.F[B-](F)(F)F
InChIInChI=1S/C8H19NO.BF4/c1-4-8(9,5-2)6-7-10-3;2-1(3,4)5/h4-7,9H2,1-3H3;/q;-1/p+1
InChIKeyPBSMQXDLRCNMPC-UHFFFAOYSA-O
MW233.06 g/mol
LogP2.12
Rot. Bonds5

About (3-ethyl-1-methoxypentan-3-yl)azanium tetrafluoroborate

(3-ethyl-1-methoxypentan-3-yl)azanium tetrafluoroborate (PubChem CID 87204672) has the molecular formula C8H20BF4NO and a molecular weight of 233.06 g/mol. Its IUPAC name is (3-ethyl-1-methoxypentan-3-yl)azanium tetrafluoroborate.

Molecular Properties

Compound Name(3-ethyl-1-methoxypentan-3-yl)azanium tetrafluoroborate
PubChem CID87204672
Molecular FormulaC8H20BF4NO
Molecular Weight233.06 g/mol
Exact Mass233.16
IUPAC Name(3-ethyl-1-methoxypentan-3-yl)azanium tetrafluoroborate
SMILESCCC([NH3+])(CC)CCOC.F[B-](F)(F)F
InChIInChI=1S/C8H19NO.BF4/c1-4-8(9,5-2)6-7-10-3;2-1(3,4)5/h4-7,9H2,1-3H3;/q;-1/p+1
InChIKeyPBSMQXDLRCNMPC-UHFFFAOYSA-O
XLogP2.12
TPSA36.87 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.06
LogP ≤ 52.12
H-Bond Donors ≤ 51
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 (3-ethyl-1-methoxypentan-3-yl)azanium tetrafluoroborate?
The IUPAC name of (3-ethyl-1-methoxypentan-3-yl)azanium tetrafluoroborate (CID 87204672) is (3-ethyl-1-methoxypentan-3-yl)azanium tetrafluoroborate.
What is the SMILES notation for (3-ethyl-1-methoxypentan-3-yl)azanium tetrafluoroborate?
The canonical SMILES for (3-ethyl-1-methoxypentan-3-yl)azanium tetrafluoroborate is CCC([NH3+])(CC)CCOC.F[B-](F)(F)F.
What is the InChIKey of (3-ethyl-1-methoxypentan-3-yl)azanium tetrafluoroborate?
The InChIKey is PBSMQXDLRCNMPC-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H19NO.BF4/c1-4-8(9,5-2)6-7-10-3;2-1(3,4)5/h4-7,9H2,1-3H3;/q;-1/p+1.
What are the key properties of (3-ethyl-1-methoxypentan-3-yl)azanium tetrafluoroborate?
(3-ethyl-1-methoxypentan-3-yl)azanium tetrafluoroborate has a molecular weight of 233.06 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-1-methoxypentan-3-yl)azanium tetrafluoroborate is sourced from PubChem (CID 87204672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).