16,16-bis(furan-3-yl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaen-6-ol chloride

C23H18ClNO3 — CID 15281293

IUPAC16,16-bis(furan-3-yl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaen-6-ol chloride
SMILESOc1ccc[n+]2c1C1c3ccccc3C2CC1(c1ccoc1)c1ccoc1.[Cl-]
InChIInChI=1S/C23H17NO3.ClH/c25-20-6-3-9-24-19-12-23(15-7-10-26-13-15,16-8-11-27-14-16)21(22(20)24)18-5-2-1-4-17(18)19;/h1-11,13-14,19,21H,12H2;1H
InChIKeyUJBZQKAEMKMUHI-UHFFFAOYSA-N
MW391.85 g/mol
LogP1.29
Rot. Bonds2

About 16,16-bis(furan-3-yl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaen-6-ol chloride

16,16-bis(furan-3-yl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaen-6-ol chloride (PubChem CID 15281293) has the molecular formula C23H18ClNO3 and a molecular weight of 391.85 g/mol. Its IUPAC name is 16,16-bis(furan-3-yl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaen-6-ol chloride.

Molecular Properties

Compound Name16,16-bis(furan-3-yl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaen-6-ol chloride
PubChem CID15281293
Molecular FormulaC23H18ClNO3
Molecular Weight391.85 g/mol
Exact Mass391.10
IUPAC Name16,16-bis(furan-3-yl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaen-6-ol chloride
SMILESOc1ccc[n+]2c1C1c3ccccc3C2CC1(c1ccoc1)c1ccoc1.[Cl-]
InChIInChI=1S/C23H17NO3.ClH/c25-20-6-3-9-24-19-12-23(15-7-10-26-13-15,16-8-11-27-14-16)21(22(20)24)18-5-2-1-4-17(18)19;/h1-11,13-14,19,21H,12H2;1H
InChIKeyUJBZQKAEMKMUHI-UHFFFAOYSA-N
XLogP1.29
TPSA50.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.85
LogP ≤ 51.29
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-2,4,6,9,11,13-hexaen-6-ol chloride?
The IUPAC name of 16,16-bis(furan-3-yl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaen-6-ol chloride (CID 15281293) is 16,16-bis(furan-3-yl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaen-6-ol chloride.
What is the SMILES notation for 16,16-bis(furan-3-yl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaen-6-ol chloride?
The canonical SMILES for 16,16-bis(furan-3-yl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaen-6-ol chloride is Oc1ccc[n+]2c1C1c3ccccc3C2CC1(c1ccoc1)c1ccoc1.[Cl-].
What is the InChIKey of 16,16-bis(furan-3-yl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaen-6-ol chloride?
The InChIKey is UJBZQKAEMKMUHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17NO3.ClH/c25-20-6-3-9-24-19-12-23(15-7-10-26-13-15,16-8-11-27-14-16)21(22(20)24)18-5-2-1-4-17(18)19;/h1-11,13-14,19,21H,12H2;1H.
What are the key properties of 16,16-bis(furan-3-yl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaen-6-ol chloride?
16,16-bis(furan-3-yl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaen-6-ol chloride has a molecular weight of 391.85 g/mol, XLogP of 1.29, 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-2,4,6,9,11,13-hexaen-6-ol chloride is sourced from PubChem (CID 15281293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).