16,16-bis(furan-3-yl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaen-3-ol

C23H18NO3+ — CID 15281319

IUPAC16,16-bis(furan-3-yl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaen-3-ol
SMILESOc1cccc2[n+]1C1CC(c3ccoc3)(c3ccoc3)C2c2ccccc21
InChIInChI=1S/C23H17NO3/c25-21-7-3-6-19-22-18-5-2-1-4-17(18)20(24(19)21)12-23(22,15-8-10-26-13-15)16-9-11-27-14-16/h1-11,13-14,20,22H,12H2/p+1
InChIKeyLDIRTRYGOHSAHW-UHFFFAOYSA-O
MW356.40 g/mol
LogP4.29
Rot. Bonds2

About 16,16-bis(furan-3-yl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaen-3-ol

16,16-bis(furan-3-yl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaen-3-ol (PubChem CID 15281319) has the molecular formula C23H18NO3+ and a molecular weight of 356.40 g/mol. Its IUPAC name is 16,16-bis(furan-3-yl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaen-3-ol.

Molecular Properties

Compound Name16,16-bis(furan-3-yl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaen-3-ol
PubChem CID15281319
Molecular FormulaC23H18NO3+
Molecular Weight356.40 g/mol
Exact Mass356.13
IUPAC Name16,16-bis(furan-3-yl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaen-3-ol
SMILESOc1cccc2[n+]1C1CC(c3ccoc3)(c3ccoc3)C2c2ccccc21
InChIInChI=1S/C23H17NO3/c25-21-7-3-6-19-22-18-5-2-1-4-17(18)20(24(19)21)12-23(22,15-8-10-26-13-15)16-9-11-27-14-16/h1-11,13-14,20,22H,12H2/p+1
InChIKeyLDIRTRYGOHSAHW-UHFFFAOYSA-O
XLogP4.29
TPSA50.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 16,16-bis(furan-3-yl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaen-3-ol?
The IUPAC name of 16,16-bis(furan-3-yl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaen-3-ol (CID 15281319) is 16,16-bis(furan-3-yl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaen-3-ol.
What is the SMILES notation for 16,16-bis(furan-3-yl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaen-3-ol?
The canonical SMILES for 16,16-bis(furan-3-yl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaen-3-ol is Oc1cccc2[n+]1C1CC(c3ccoc3)(c3ccoc3)C2c2ccccc21.
What is the InChIKey of 16,16-bis(furan-3-yl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaen-3-ol?
The InChIKey is LDIRTRYGOHSAHW-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H17NO3/c25-21-7-3-6-19-22-18-5-2-1-4-17(18)20(24(19)21)12-23(22,15-8-10-26-13-15)16-9-11-27-14-16/h1-11,13-14,20,22H,12H2/p+1.
What are the key properties of 16,16-bis(furan-3-yl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaen-3-ol?
16,16-bis(furan-3-yl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaen-3-ol has a molecular weight of 356.40 g/mol, XLogP of 4.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 16,16-bis(furan-3-yl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaen-3-ol is sourced from PubChem (CID 15281319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).