[(2R,4R,5R,6R)-10-amino-5-(naphthalene-1-carbonyloxy)-3,7-dioxa-9-aza-1-azoniatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-4-yl]methyl naphthalene-1-carboxylate tetrafluoroborate

C31H24BF4N3O6 — CID 90669288

IUPAC[(2R,4R,5R,6R)-10-amino-5-(naphthalene-1-carbonyloxy)-3,7-dioxa-9-aza-1-azoniatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-4-yl]methyl naphthalene-1-carboxylate tetrafluoroborate
SMILESF[B-](F)(F)F.Nc1cc[n+]2c(n1)O[C@@H]1[C@H](OC(=O)c3cccc4ccccc34)[C@@H](COC(=O)c3cccc4ccccc34)O[C@H]12
InChIInChI=1S/C31H23N3O6.BF4/c32-25-15-16-34-28-27(40-31(34)33-25)26(39-30(36)23-14-6-10-19-8-2-4-12-21(19)23)24(38-28)17-37-29(35)22-13-5-9-18-7-1-3-11-20(18)22;2-1(3,4)5/h1-16,24,26-28,32H,17H2;/q;-1/p+1/t24-,26-,27-,28-;/m1./s1
InChIKeyFHNWYBPXBWPPNN-LEBVQZGVSA-O
MW621.35 g/mol
LogP5.30
Rot. Bonds5

About [(2R,4R,5R,6R)-10-amino-5-(naphthalene-1-carbonyloxy)-3,7-dioxa-9-aza-1-azoniatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-4-yl]methyl naphthalene-1-carboxylate tetrafluoroborate

[(2R,4R,5R,6R)-10-amino-5-(naphthalene-1-carbonyloxy)-3,7-dioxa-9-aza-1-azoniatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-4-yl]methyl naphthalene-1-carboxylate tetrafluoroborate (PubChem CID 90669288) has the molecular formula C31H24BF4N3O6 and a molecular weight of 621.35 g/mol. Its IUPAC name is [(2R,4R,5R,6R)-10-amino-5-(naphthalene-1-carbonyloxy)-3,7-dioxa-9-aza-1-azoniatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-4-yl]methyl naphthalene-1-carboxylate tetrafluoroborate.

Molecular Properties

Compound Name[(2R,4R,5R,6R)-10-amino-5-(naphthalene-1-carbonyloxy)-3,7-dioxa-9-aza-1-azoniatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-4-yl]methyl naphthalene-1-carboxylate tetrafluoroborate
PubChem CID90669288
Molecular FormulaC31H24BF4N3O6
Molecular Weight621.35 g/mol
Exact Mass621.17
IUPAC Name[(2R,4R,5R,6R)-10-amino-5-(naphthalene-1-carbonyloxy)-3,7-dioxa-9-aza-1-azoniatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-4-yl]methyl naphthalene-1-carboxylate tetrafluoroborate
SMILESF[B-](F)(F)F.Nc1cc[n+]2c(n1)O[C@@H]1[C@H](OC(=O)c3cccc4ccccc34)[C@@H](COC(=O)c3cccc4ccccc34)O[C@H]12
InChIInChI=1S/C31H23N3O6.BF4/c32-25-15-16-34-28-27(40-31(34)33-25)26(39-30(36)23-14-6-10-19-8-2-4-12-21(19)23)24(38-28)17-37-29(35)22-13-5-9-18-7-1-3-11-20(18)22;2-1(3,4)5/h1-16,24,26-28,32H,17H2;/q;-1/p+1/t24-,26-,27-,28-;/m1./s1
InChIKeyFHNWYBPXBWPPNN-LEBVQZGVSA-O
XLogP5.30
TPSA113.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.35
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [(2R,4R,5R,6R)-10-amino-5-(naphthalene-1-carbonyloxy)-3,7-dioxa-9-aza-1-azoniatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-4-yl]methyl naphthalene-1-carboxylate tetrafluoroborate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,4R,5R,6R)-10-amino-5-(naphthalene-1-carbonyloxy)-3,7-dioxa-9-aza-1-azoniatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-4-yl]methyl naphthalene-1-carboxylate tetrafluoroborate?
The IUPAC name of [(2R,4R,5R,6R)-10-amino-5-(naphthalene-1-carbonyloxy)-3,7-dioxa-9-aza-1-azoniatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-4-yl]methyl naphthalene-1-carboxylate tetrafluoroborate (CID 90669288) is [(2R,4R,5R,6R)-10-amino-5-(naphthalene-1-carbonyloxy)-3,7-dioxa-9-aza-1-azoniatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-4-yl]methyl naphthalene-1-carboxylate tetrafluoroborate.
What is the SMILES notation for [(2R,4R,5R,6R)-10-amino-5-(naphthalene-1-carbonyloxy)-3,7-dioxa-9-aza-1-azoniatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-4-yl]methyl naphthalene-1-carboxylate tetrafluoroborate?
The canonical SMILES for [(2R,4R,5R,6R)-10-amino-5-(naphthalene-1-carbonyloxy)-3,7-dioxa-9-aza-1-azoniatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-4-yl]methyl naphthalene-1-carboxylate tetrafluoroborate is F[B-](F)(F)F.Nc1cc[n+]2c(n1)O[C@@H]1[C@H](OC(=O)c3cccc4ccccc34)[C@@H](COC(=O)c3cccc4ccccc34)O[C@H]12.
What is the InChIKey of [(2R,4R,5R,6R)-10-amino-5-(naphthalene-1-carbonyloxy)-3,7-dioxa-9-aza-1-azoniatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-4-yl]methyl naphthalene-1-carboxylate tetrafluoroborate?
The InChIKey is FHNWYBPXBWPPNN-LEBVQZGVSA-O. The full InChI is InChI=1S/C31H23N3O6.BF4/c32-25-15-16-34-28-27(40-31(34)33-25)26(39-30(36)23-14-6-10-19-8-2-4-12-21(19)23)24(38-28)17-37-29(35)22-13-5-9-18-7-1-3-11-20(18)22;2-1(3,4)5/h1-16,24,26-28,32H,17H2;/q;-1/p+1/t24-,26-,27-,28-;/m1./s1.
What are the key properties of [(2R,4R,5R,6R)-10-amino-5-(naphthalene-1-carbonyloxy)-3,7-dioxa-9-aza-1-azoniatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-4-yl]methyl naphthalene-1-carboxylate tetrafluoroborate?
[(2R,4R,5R,6R)-10-amino-5-(naphthalene-1-carbonyloxy)-3,7-dioxa-9-aza-1-azoniatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-4-yl]methyl naphthalene-1-carboxylate tetrafluoroborate has a molecular weight of 621.35 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R,5R,6R)-10-amino-5-(naphthalene-1-carbonyloxy)-3,7-dioxa-9-aza-1-azoniatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-4-yl]methyl naphthalene-1-carboxylate tetrafluoroborate is sourced from PubChem (CID 90669288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).