19,19-bis(furan-3-yl)-11-azoniapentacyclo[10.6.2.02,11.03,8.013,18]icosa-2(11),3,5,7,9,13,15,17-octaene chloride

C27H20ClNO2 — CID 15281303

IUPAC19,19-bis(furan-3-yl)-11-azoniapentacyclo[10.6.2.02,11.03,8.013,18]icosa-2(11),3,5,7,9,13,15,17-octaene chloride
SMILES[Cl-].c1ccc2c(c1)C1CC(c3ccoc3)(c3ccoc3)C2c2c3ccccc3cc[n+]21
InChIInChI=1S/C27H20NO2.ClH/c1-2-6-21-18(5-1)9-12-28-24-15-27(19-10-13-29-16-19,20-11-14-30-17-20)25(26(21)28)23-8-4-3-7-22(23)24;/h1-14,16-17,24-25H,15H2;1H/q+1;/p-1
InChIKeyGKUUTWFGHLTRQL-UHFFFAOYSA-M
MW425.92 g/mol
LogP2.74
Rot. Bonds2

About 19,19-bis(furan-3-yl)-11-azoniapentacyclo[10.6.2.02,11.03,8.013,18]icosa-2(11),3,5,7,9,13,15,17-octaene chloride

19,19-bis(furan-3-yl)-11-azoniapentacyclo[10.6.2.02,11.03,8.013,18]icosa-2(11),3,5,7,9,13,15,17-octaene chloride (PubChem CID 15281303) has the molecular formula C27H20ClNO2 and a molecular weight of 425.92 g/mol. Its IUPAC name is 19,19-bis(furan-3-yl)-11-azoniapentacyclo[10.6.2.02,11.03,8.013,18]icosa-2(11),3,5,7,9,13,15,17-octaene chloride.

Molecular Properties

Compound Name19,19-bis(furan-3-yl)-11-azoniapentacyclo[10.6.2.02,11.03,8.013,18]icosa-2(11),3,5,7,9,13,15,17-octaene chloride
PubChem CID15281303
Molecular FormulaC27H20ClNO2
Molecular Weight425.92 g/mol
Exact Mass425.12
IUPAC Name19,19-bis(furan-3-yl)-11-azoniapentacyclo[10.6.2.02,11.03,8.013,18]icosa-2(11),3,5,7,9,13,15,17-octaene chloride
SMILES[Cl-].c1ccc2c(c1)C1CC(c3ccoc3)(c3ccoc3)C2c2c3ccccc3cc[n+]21
InChIInChI=1S/C27H20NO2.ClH/c1-2-6-21-18(5-1)9-12-28-24-15-27(19-10-13-29-16-19,20-11-14-30-17-20)25(26(21)28)23-8-4-3-7-22(23)24;/h1-14,16-17,24-25H,15H2;1H/q+1;/p-1
InChIKeyGKUUTWFGHLTRQL-UHFFFAOYSA-M
XLogP2.74
TPSA30.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.92
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 19,19-bis(furan-3-yl)-11-azoniapentacyclo[10.6.2.02,11.03,8.013,18]icosa-2(11),3,5,7,9,13,15,17-octaene chloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 19,19-bis(furan-3-yl)-11-azoniapentacyclo[10.6.2.02,11.03,8.013,18]icosa-2(11),3,5,7,9,13,15,17-octaene chloride?
The IUPAC name of 19,19-bis(furan-3-yl)-11-azoniapentacyclo[10.6.2.02,11.03,8.013,18]icosa-2(11),3,5,7,9,13,15,17-octaene chloride (CID 15281303) is 19,19-bis(furan-3-yl)-11-azoniapentacyclo[10.6.2.02,11.03,8.013,18]icosa-2(11),3,5,7,9,13,15,17-octaene chloride.
What is the SMILES notation for 19,19-bis(furan-3-yl)-11-azoniapentacyclo[10.6.2.02,11.03,8.013,18]icosa-2(11),3,5,7,9,13,15,17-octaene chloride?
The canonical SMILES for 19,19-bis(furan-3-yl)-11-azoniapentacyclo[10.6.2.02,11.03,8.013,18]icosa-2(11),3,5,7,9,13,15,17-octaene chloride is [Cl-].c1ccc2c(c1)C1CC(c3ccoc3)(c3ccoc3)C2c2c3ccccc3cc[n+]21.
What is the InChIKey of 19,19-bis(furan-3-yl)-11-azoniapentacyclo[10.6.2.02,11.03,8.013,18]icosa-2(11),3,5,7,9,13,15,17-octaene chloride?
The InChIKey is GKUUTWFGHLTRQL-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H20NO2.ClH/c1-2-6-21-18(5-1)9-12-28-24-15-27(19-10-13-29-16-19,20-11-14-30-17-20)25(26(21)28)23-8-4-3-7-22(23)24;/h1-14,16-17,24-25H,15H2;1H/q+1;/p-1.
What are the key properties of 19,19-bis(furan-3-yl)-11-azoniapentacyclo[10.6.2.02,11.03,8.013,18]icosa-2(11),3,5,7,9,13,15,17-octaene chloride?
19,19-bis(furan-3-yl)-11-azoniapentacyclo[10.6.2.02,11.03,8.013,18]icosa-2(11),3,5,7,9,13,15,17-octaene chloride has a molecular weight of 425.92 g/mol, XLogP of 2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 19,19-bis(furan-3-yl)-11-azoniapentacyclo[10.6.2.02,11.03,8.013,18]icosa-2(11),3,5,7,9,13,15,17-octaene chloride is sourced from PubChem (CID 15281303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).