2,2'-spirobi[3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene]

C19H12N2O2+2 — CID 23386731

IUPAC2,2'-spirobi[3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene]
SMILESc1cc2c3c(c1)ccc[n+]3C1(O2)Oc2cccc3ccc[n+]1c23
InChIInChI=1S/C19H12N2O2/c1-5-13-7-3-11-20-17(13)15(9-1)22-19(20)21-12-4-8-14-6-2-10-16(23-19)18(14)21/h1-12H/q+2
InChIKeyFWCVVIYQHFRPDR-UHFFFAOYSA-N
MW300.32 g/mol
LogP2.47
Rot. Bonds

About 2,2'-spirobi[3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene]

2,2'-spirobi[3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene] (PubChem CID 23386731) has the molecular formula C19H12N2O2+2 and a molecular weight of 300.32 g/mol. Its IUPAC name is 2,2'-spirobi[3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene].

Molecular Properties

Compound Name2,2'-spirobi[3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene]
PubChem CID23386731
Molecular FormulaC19H12N2O2+2
Molecular Weight300.32 g/mol
Exact Mass300.09
IUPAC Name2,2'-spirobi[3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene]
SMILESc1cc2c3c(c1)ccc[n+]3C1(O2)Oc2cccc3ccc[n+]1c23
InChIInChI=1S/C19H12N2O2/c1-5-13-7-3-11-20-17(13)15(9-1)22-19(20)21-12-4-8-14-6-2-10-16(23-19)18(14)21/h1-12H/q+2
InChIKeyFWCVVIYQHFRPDR-UHFFFAOYSA-N
XLogP2.47
TPSA26.22 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2,2'-spirobi[3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene]?
The IUPAC name of 2,2'-spirobi[3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene] (CID 23386731) is 2,2'-spirobi[3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene].
What is the SMILES notation for 2,2'-spirobi[3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene]?
The canonical SMILES for 2,2'-spirobi[3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene] is c1cc2c3c(c1)ccc[n+]3C1(O2)Oc2cccc3ccc[n+]1c23.
What is the InChIKey of 2,2'-spirobi[3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene]?
The InChIKey is FWCVVIYQHFRPDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N2O2/c1-5-13-7-3-11-20-17(13)15(9-1)22-19(20)21-12-4-8-14-6-2-10-16(23-19)18(14)21/h1-12H/q+2.
What are the key properties of 2,2'-spirobi[3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene]?
2,2'-spirobi[3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene] has a molecular weight of 300.32 g/mol, XLogP of 2.47, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2'-spirobi[3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene] is sourced from PubChem (CID 23386731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).