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

C31H34ClNO3 — CID 15281297

IUPAC16,16-bis(furan-3-yl)-10-octoxy-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9(14),10,12-hexaene chloride
SMILESCCCCCCCCOc1cccc2c1C1c3cccc[n+]3C2CC1(c1ccoc1)c1ccoc1.[Cl-]
InChIInChI=1S/C31H34NO3.ClH/c1-2-3-4-5-6-9-17-35-28-13-10-11-25-27-20-31(23-14-18-33-21-23,24-15-19-34-22-24)30(29(25)28)26-12-7-8-16-32(26)27;/h7-8,10-16,18-19,21-22,27,30H,2-6,9,17,20H2,1H3;1H/q+1;/p-1
InChIKeyMHUWLEQUZCDFKS-UHFFFAOYSA-M
MW504.07 g/mol
LogP4.33
Rot. Bonds10

About 16,16-bis(furan-3-yl)-10-octoxy-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9(14),10,12-hexaene chloride

16,16-bis(furan-3-yl)-10-octoxy-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9(14),10,12-hexaene chloride (PubChem CID 15281297) has the molecular formula C31H34ClNO3 and a molecular weight of 504.07 g/mol. Its IUPAC name is 16,16-bis(furan-3-yl)-10-octoxy-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9(14),10,12-hexaene chloride.

Molecular Properties

Compound Name16,16-bis(furan-3-yl)-10-octoxy-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9(14),10,12-hexaene chloride
PubChem CID15281297
Molecular FormulaC31H34ClNO3
Molecular Weight504.07 g/mol
Exact Mass503.22
IUPAC Name16,16-bis(furan-3-yl)-10-octoxy-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9(14),10,12-hexaene chloride
SMILESCCCCCCCCOc1cccc2c1C1c3cccc[n+]3C2CC1(c1ccoc1)c1ccoc1.[Cl-]
InChIInChI=1S/C31H34NO3.ClH/c1-2-3-4-5-6-9-17-35-28-13-10-11-25-27-20-31(23-14-18-33-21-23,24-15-19-34-22-24)30(29(25)28)26-12-7-8-16-32(26)27;/h7-8,10-16,18-19,21-22,27,30H,2-6,9,17,20H2,1H3;1H/q+1;/p-1
InChIKeyMHUWLEQUZCDFKS-UHFFFAOYSA-M
XLogP4.33
TPSA39.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.07
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 16,16-bis(furan-3-yl)-10-octoxy-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9(14),10,12-hexaene chloride?
The IUPAC name of 16,16-bis(furan-3-yl)-10-octoxy-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9(14),10,12-hexaene chloride (CID 15281297) is 16,16-bis(furan-3-yl)-10-octoxy-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9(14),10,12-hexaene chloride.
What is the SMILES notation for 16,16-bis(furan-3-yl)-10-octoxy-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9(14),10,12-hexaene chloride?
The canonical SMILES for 16,16-bis(furan-3-yl)-10-octoxy-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9(14),10,12-hexaene chloride is CCCCCCCCOc1cccc2c1C1c3cccc[n+]3C2CC1(c1ccoc1)c1ccoc1.[Cl-].
What is the InChIKey of 16,16-bis(furan-3-yl)-10-octoxy-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9(14),10,12-hexaene chloride?
The InChIKey is MHUWLEQUZCDFKS-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H34NO3.ClH/c1-2-3-4-5-6-9-17-35-28-13-10-11-25-27-20-31(23-14-18-33-21-23,24-15-19-34-22-24)30(29(25)28)26-12-7-8-16-32(26)27;/h7-8,10-16,18-19,21-22,27,30H,2-6,9,17,20H2,1H3;1H/q+1;/p-1.
What are the key properties of 16,16-bis(furan-3-yl)-10-octoxy-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9(14),10,12-hexaene chloride?
16,16-bis(furan-3-yl)-10-octoxy-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9(14),10,12-hexaene chloride has a molecular weight of 504.07 g/mol, XLogP of 4.33, 10 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)-10-octoxy-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9(14),10,12-hexaene chloride is sourced from PubChem (CID 15281297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).