16,16-bis(furan-3-yl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9(14),10,12-hexaen-11-ol chloride

C23H18ClNO3 — CID 15281317

IUPAC16,16-bis(furan-3-yl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9(14),10,12-hexaen-11-ol chloride
SMILESOc1ccc2c(c1)C1c3cccc[n+]3C2CC1(c1ccoc1)c1ccoc1.[Cl-]
InChIInChI=1S/C23H17NO3.ClH/c25-17-4-5-18-19(11-17)22-20-3-1-2-8-24(20)21(18)12-23(22,15-6-9-26-13-15)16-7-10-27-14-16;/h1-11,13-14,21-22H,12H2;1H
InChIKeyCYGXKNXBGQTSTJ-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(14),10,12-hexaen-11-ol chloride

16,16-bis(furan-3-yl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9(14),10,12-hexaen-11-ol chloride (PubChem CID 15281317) 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(14),10,12-hexaen-11-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(14),10,12-hexaen-11-ol chloride
PubChem CID15281317
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(14),10,12-hexaen-11-ol chloride
SMILESOc1ccc2c(c1)C1c3cccc[n+]3C2CC1(c1ccoc1)c1ccoc1.[Cl-]
InChIInChI=1S/C23H17NO3.ClH/c25-17-4-5-18-19(11-17)22-20-3-1-2-8-24(20)21(18)12-23(22,15-6-9-26-13-15)16-7-10-27-14-16;/h1-11,13-14,21-22H,12H2;1H
InChIKeyCYGXKNXBGQTSTJ-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'}

Analyze 16,16-bis(furan-3-yl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9(14),10,12-hexaen-11-ol chloride with MolForge

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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(14),10,12-hexaen-11-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(14),10,12-hexaen-11-ol chloride (CID 15281317) is 16,16-bis(furan-3-yl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9(14),10,12-hexaen-11-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(14),10,12-hexaen-11-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(14),10,12-hexaen-11-ol chloride is Oc1ccc2c(c1)C1c3cccc[n+]3C2CC1(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(14),10,12-hexaen-11-ol chloride?
The InChIKey is CYGXKNXBGQTSTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17NO3.ClH/c25-17-4-5-18-19(11-17)22-20-3-1-2-8-24(20)21(18)12-23(22,15-6-9-26-13-15)16-7-10-27-14-16;/h1-11,13-14,21-22H,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(14),10,12-hexaen-11-ol chloride?
16,16-bis(furan-3-yl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9(14),10,12-hexaen-11-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(14),10,12-hexaen-11-ol chloride is sourced from PubChem (CID 15281317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).