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

C23H18ClNO4 — CID 15281326

IUPAC16,16-bis(furan-3-yl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9(14),10,12-hexaene-10,12-diol chloride
SMILESOc1cc(O)c2c(c1)C1CC(c3ccoc3)(c3ccoc3)C2c2cccc[n+]21.[Cl-]
InChIInChI=1S/C23H17NO4.ClH/c25-16-9-17-19-11-23(14-4-7-27-12-14,15-5-8-28-13-15)22(21(17)20(26)10-16)18-3-1-2-6-24(18)19;/h1-10,12-13,19,22H,11H2,(H-,25,26);1H
InChIKeyTTZGZVNRCRPFIG-UHFFFAOYSA-N
MW407.85 g/mol
LogP1.00
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-hexaene-10,12-diol chloride

16,16-bis(furan-3-yl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9(14),10,12-hexaene-10,12-diol chloride (PubChem CID 15281326) has the molecular formula C23H18ClNO4 and a molecular weight of 407.85 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-hexaene-10,12-diol 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-hexaene-10,12-diol chloride
PubChem CID15281326
Molecular FormulaC23H18ClNO4
Molecular Weight407.85 g/mol
Exact Mass407.09
IUPAC Name16,16-bis(furan-3-yl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9(14),10,12-hexaene-10,12-diol chloride
SMILESOc1cc(O)c2c(c1)C1CC(c3ccoc3)(c3ccoc3)C2c2cccc[n+]21.[Cl-]
InChIInChI=1S/C23H17NO4.ClH/c25-16-9-17-19-11-23(14-4-7-27-12-14,15-5-8-28-13-15)22(21(17)20(26)10-16)18-3-1-2-6-24(18)19;/h1-10,12-13,19,22H,11H2,(H-,25,26);1H
InChIKeyTTZGZVNRCRPFIG-UHFFFAOYSA-N
XLogP1.00
TPSA70.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.85
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-hexaene-10,12-diol 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-hexaene-10,12-diol 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-hexaene-10,12-diol chloride (CID 15281326) is 16,16-bis(furan-3-yl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9(14),10,12-hexaene-10,12-diol 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-hexaene-10,12-diol 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-hexaene-10,12-diol chloride is Oc1cc(O)c2c(c1)C1CC(c3ccoc3)(c3ccoc3)C2c2cccc[n+]21.[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-hexaene-10,12-diol chloride?
The InChIKey is TTZGZVNRCRPFIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17NO4.ClH/c25-16-9-17-19-11-23(14-4-7-27-12-14,15-5-8-28-13-15)22(21(17)20(26)10-16)18-3-1-2-6-24(18)19;/h1-10,12-13,19,22H,11H2,(H-,25,26);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-hexaene-10,12-diol chloride?
16,16-bis(furan-3-yl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9(14),10,12-hexaene-10,12-diol chloride has a molecular weight of 407.85 g/mol, XLogP of 1.00, 2 rotatable bonds, 2 hydrogen bond donors, and 4 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-hexaene-10,12-diol chloride is sourced from PubChem (CID 15281326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).