N,N-diethylbenzo[b]quinolizin-5-ium-9-amine tetrafluoroborate

C17H19BF4N2 — CID 135005334

IUPACN,N-diethylbenzo[b]quinolizin-5-ium-9-amine tetrafluoroborate
SMILESCCN(CC)c1ccc2c[n+]3ccccc3cc2c1.F[B-](F)(F)F
InChIInChI=1S/C17H19N2.BF4/c1-3-18(4-2)17-9-8-14-13-19-10-6-5-7-16(19)11-15(14)12-17;2-1(3,4)5/h5-13H,3-4H2,1-2H3;/q+1;-1
InChIKeyYEGRWFHSHVAYDS-UHFFFAOYSA-N
MW338.16 g/mol
LogP4.72
Rot. Bonds3

About N,N-diethylbenzo[b]quinolizin-5-ium-9-amine tetrafluoroborate

N,N-diethylbenzo[b]quinolizin-5-ium-9-amine tetrafluoroborate (PubChem CID 135005334) has the molecular formula C17H19BF4N2 and a molecular weight of 338.16 g/mol. Its IUPAC name is N,N-diethylbenzo[b]quinolizin-5-ium-9-amine tetrafluoroborate.

Molecular Properties

Compound NameN,N-diethylbenzo[b]quinolizin-5-ium-9-amine tetrafluoroborate
PubChem CID135005334
Molecular FormulaC17H19BF4N2
Molecular Weight338.16 g/mol
Exact Mass338.16
IUPAC NameN,N-diethylbenzo[b]quinolizin-5-ium-9-amine tetrafluoroborate
SMILESCCN(CC)c1ccc2c[n+]3ccccc3cc2c1.F[B-](F)(F)F
InChIInChI=1S/C17H19N2.BF4/c1-3-18(4-2)17-9-8-14-13-19-10-6-5-7-16(19)11-15(14)12-17;2-1(3,4)5/h5-13H,3-4H2,1-2H3;/q+1;-1
InChIKeyYEGRWFHSHVAYDS-UHFFFAOYSA-N
XLogP4.72
TPSA7.34 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.16
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_B(2)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N,N-diethylbenzo[b]quinolizin-5-ium-9-amine
CID 86257731
4,21-diazoniapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene iodide
CID 54611068
N,N-diethylpyren-2-amine
CID 122393290
N,N-diethyl-1-methylquinolin-1-ium-7-amine
CID 11551873
2-benzo[b]quinolizin-5-ium-9-ylisoindole-1,3-dione
CID 102007402
1-N,1-N,4-N,4-N-tetraethylbenzene-1,4-diamine
CID 14438301
N,N-diethyl-2-methylquinolin-6-amine
CID 23464022
2-N,6-N,6-N-triethylquinoline-2,6-diamine
CID 174950109
N,N-diethyl-5-methylnaphthalen-2-amine
CID 22944612
N,N-diethylaniline
CID 7061
1-N,1-N,4-N,4-N-tetraethylbenzene-1,4-diamine;hydrochloride
CID 70262837
N,N-diethyl-1,2-benzoxazol-6-amine
CID 10821519

Frequently Asked Questions

What is the IUPAC name of N,N-diethylbenzo[b]quinolizin-5-ium-9-amine tetrafluoroborate?
The IUPAC name of N,N-diethylbenzo[b]quinolizin-5-ium-9-amine tetrafluoroborate (CID 135005334) is N,N-diethylbenzo[b]quinolizin-5-ium-9-amine tetrafluoroborate.
What is the SMILES notation for N,N-diethylbenzo[b]quinolizin-5-ium-9-amine tetrafluoroborate?
The canonical SMILES for N,N-diethylbenzo[b]quinolizin-5-ium-9-amine tetrafluoroborate is CCN(CC)c1ccc2c[n+]3ccccc3cc2c1.F[B-](F)(F)F.
What is the InChIKey of N,N-diethylbenzo[b]quinolizin-5-ium-9-amine tetrafluoroborate?
The InChIKey is YEGRWFHSHVAYDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N2.BF4/c1-3-18(4-2)17-9-8-14-13-19-10-6-5-7-16(19)11-15(14)12-17;2-1(3,4)5/h5-13H,3-4H2,1-2H3;/q+1;-1.
What are the key properties of N,N-diethylbenzo[b]quinolizin-5-ium-9-amine tetrafluoroborate?
N,N-diethylbenzo[b]quinolizin-5-ium-9-amine tetrafluoroborate has a molecular weight of 338.16 g/mol, XLogP of 4.72, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethylbenzo[b]quinolizin-5-ium-9-amine tetrafluoroborate is sourced from PubChem (CID 135005334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).