dimethyl 1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene-2,3-dicarboxylate tetrafluoroborate

C19H14BF4NO4 — CID 139117302

IUPACdimethyl 1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene-2,3-dicarboxylate tetrafluoroborate
SMILESCOC(=O)c1c(C(=O)OC)[n+]2cccc3ccc4cccc1c4c32.F[B-](F)(F)F
InChIInChI=1S/C19H14NO4.BF4/c1-23-18(21)15-13-7-3-5-11-8-9-12-6-4-10-20(16(12)14(11)13)17(15)19(22)24-2;2-1(3,4)5/h3-10H,1-2H3;/q+1;-1
InChIKeyBOGFOWDXTGYLHJ-UHFFFAOYSA-N
MW407.13 g/mol
LogP4.04
Rot. Bonds2

About dimethyl 1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene-2,3-dicarboxylate tetrafluoroborate

dimethyl 1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene-2,3-dicarboxylate tetrafluoroborate (PubChem CID 139117302) has the molecular formula C19H14BF4NO4 and a molecular weight of 407.13 g/mol. Its IUPAC name is dimethyl 1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene-2,3-dicarboxylate tetrafluoroborate.

Molecular Properties

Compound Namedimethyl 1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene-2,3-dicarboxylate tetrafluoroborate
PubChem CID139117302
Molecular FormulaC19H14BF4NO4
Molecular Weight407.13 g/mol
Exact Mass407.10
IUPAC Namedimethyl 1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene-2,3-dicarboxylate tetrafluoroborate
SMILESCOC(=O)c1c(C(=O)OC)[n+]2cccc3ccc4cccc1c4c32.F[B-](F)(F)F
InChIInChI=1S/C19H14NO4.BF4/c1-23-18(21)15-13-7-3-5-11-8-9-12-6-4-10-20(16(12)14(11)13)17(15)19(22)24-2;2-1(3,4)5/h3-10H,1-2H3;/q+1;-1
InChIKeyBOGFOWDXTGYLHJ-UHFFFAOYSA-N
XLogP4.04
TPSA56.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.13
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze dimethyl 1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene-2,3-dicarboxylate tetrafluoroborate 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 dimethyl 1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene-2,3-dicarboxylate tetrafluoroborate?
The IUPAC name of dimethyl 1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene-2,3-dicarboxylate tetrafluoroborate (CID 139117302) is dimethyl 1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene-2,3-dicarboxylate tetrafluoroborate.
What is the SMILES notation for dimethyl 1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene-2,3-dicarboxylate tetrafluoroborate?
The canonical SMILES for dimethyl 1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene-2,3-dicarboxylate tetrafluoroborate is COC(=O)c1c(C(=O)OC)[n+]2cccc3ccc4cccc1c4c32.F[B-](F)(F)F.
What is the InChIKey of dimethyl 1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene-2,3-dicarboxylate tetrafluoroborate?
The InChIKey is BOGFOWDXTGYLHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14NO4.BF4/c1-23-18(21)15-13-7-3-5-11-8-9-12-6-4-10-20(16(12)14(11)13)17(15)19(22)24-2;2-1(3,4)5/h3-10H,1-2H3;/q+1;-1.
What are the key properties of dimethyl 1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene-2,3-dicarboxylate tetrafluoroborate?
dimethyl 1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene-2,3-dicarboxylate tetrafluoroborate has a molecular weight of 407.13 g/mol, XLogP of 4.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene-2,3-dicarboxylate tetrafluoroborate is sourced from PubChem (CID 139117302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).