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

C24H20ClNO3 — CID 15281291

IUPAC16,16-bis(furan-3-yl)-6-methoxy-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene chloride
SMILESCOc1ccc[n+]2c1C1c3ccccc3C2CC1(c1ccoc1)c1ccoc1.[Cl-]
InChIInChI=1S/C24H20NO3.ClH/c1-26-21-7-4-10-25-20-13-24(16-8-11-27-14-16,17-9-12-28-15-17)22(23(21)25)19-6-3-2-5-18(19)20;/h2-12,14-15,20,22H,13H2,1H3;1H/q+1;/p-1
InChIKeyCGZDPKYSCIKOJD-UHFFFAOYSA-M
MW405.88 g/mol
LogP1.60
Rot. Bonds3

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

16,16-bis(furan-3-yl)-6-methoxy-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene chloride (PubChem CID 15281291) has the molecular formula C24H20ClNO3 and a molecular weight of 405.88 g/mol. Its IUPAC name is 16,16-bis(furan-3-yl)-6-methoxy-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene chloride.

Molecular Properties

Compound Name16,16-bis(furan-3-yl)-6-methoxy-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene chloride
PubChem CID15281291
Molecular FormulaC24H20ClNO3
Molecular Weight405.88 g/mol
Exact Mass405.11
IUPAC Name16,16-bis(furan-3-yl)-6-methoxy-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene chloride
SMILESCOc1ccc[n+]2c1C1c3ccccc3C2CC1(c1ccoc1)c1ccoc1.[Cl-]
InChIInChI=1S/C24H20NO3.ClH/c1-26-21-7-4-10-25-20-13-24(16-8-11-27-14-16,17-9-12-28-15-17)22(23(21)25)19-6-3-2-5-18(19)20;/h2-12,14-15,20,22H,13H2,1H3;1H/q+1;/p-1
InChIKeyCGZDPKYSCIKOJD-UHFFFAOYSA-M
XLogP1.60
TPSA39.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.88
LogP ≤ 51.60
H-Bond Donors ≤ 50
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)-6-methoxy-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene chloride?
The IUPAC name of 16,16-bis(furan-3-yl)-6-methoxy-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene chloride (CID 15281291) is 16,16-bis(furan-3-yl)-6-methoxy-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene chloride.
What is the SMILES notation for 16,16-bis(furan-3-yl)-6-methoxy-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene chloride?
The canonical SMILES for 16,16-bis(furan-3-yl)-6-methoxy-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene chloride is COc1ccc[n+]2c1C1c3ccccc3C2CC1(c1ccoc1)c1ccoc1.[Cl-].
What is the InChIKey of 16,16-bis(furan-3-yl)-6-methoxy-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene chloride?
The InChIKey is CGZDPKYSCIKOJD-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H20NO3.ClH/c1-26-21-7-4-10-25-20-13-24(16-8-11-27-14-16,17-9-12-28-15-17)22(23(21)25)19-6-3-2-5-18(19)20;/h2-12,14-15,20,22H,13H2,1H3;1H/q+1;/p-1.
What are the key properties of 16,16-bis(furan-3-yl)-6-methoxy-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene chloride?
16,16-bis(furan-3-yl)-6-methoxy-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene chloride has a molecular weight of 405.88 g/mol, XLogP of 1.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 16,16-bis(furan-3-yl)-6-methoxy-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene chloride is sourced from PubChem (CID 15281291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).