(14E)-2,22-dioxa-9,15-diazoniapentacyclo[13.7.0.01,9.03,8.016,21]docosa-3,5,7,9,14,16,18,20-octaene

C18H16N2O2+2 — CID 159243072

IUPAC(14E)-2,22-dioxa-9,15-diazoniapentacyclo[13.7.0.01,9.03,8.016,21]docosa-3,5,7,9,14,16,18,20-octaene
SMILESC1=[N+]2c3ccccc3OC23Oc2ccccc2/[N+]3=C/CCC1
InChIInChI=1S/C18H16N2O2/c1-6-12-19-14-8-2-4-10-16(14)21-18(19)20(13-7-1)15-9-3-5-11-17(15)22-18/h2-5,8-13H,1,6-7H2/q+2/b19-12-,20-13?
InChIKeyWLTVYBMYXKASSG-VUCFFFMQSA-N
MW292.34 g/mol
LogP3.40
Rot. Bonds

About (14E)-2,22-dioxa-9,15-diazoniapentacyclo[13.7.0.01,9.03,8.016,21]docosa-3,5,7,9,14,16,18,20-octaene

(14E)-2,22-dioxa-9,15-diazoniapentacyclo[13.7.0.01,9.03,8.016,21]docosa-3,5,7,9,14,16,18,20-octaene (PubChem CID 159243072) has the molecular formula C18H16N2O2+2 and a molecular weight of 292.34 g/mol. Its IUPAC name is (14E)-2,22-dioxa-9,15-diazoniapentacyclo[13.7.0.01,9.03,8.016,21]docosa-3,5,7,9,14,16,18,20-octaene.

Molecular Properties

Compound Name(14E)-2,22-dioxa-9,15-diazoniapentacyclo[13.7.0.01,9.03,8.016,21]docosa-3,5,7,9,14,16,18,20-octaene
PubChem CID159243072
Molecular FormulaC18H16N2O2+2
Molecular Weight292.34 g/mol
Exact Mass292.12
IUPAC Name(14E)-2,22-dioxa-9,15-diazoniapentacyclo[13.7.0.01,9.03,8.016,21]docosa-3,5,7,9,14,16,18,20-octaene
SMILESC1=[N+]2c3ccccc3OC23Oc2ccccc2/[N+]3=C/CCC1
InChIInChI=1S/C18H16N2O2/c1-6-12-19-14-8-2-4-10-16(14)21-18(19)20(13-7-1)15-9-3-5-11-17(15)22-18/h2-5,8-13H,1,6-7H2/q+2/b19-12-,20-13?
InChIKeyWLTVYBMYXKASSG-VUCFFFMQSA-N
XLogP3.40
TPSA24.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 53.40
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 (14E)-2,22-dioxa-9,15-diazoniapentacyclo[13.7.0.01,9.03,8.016,21]docosa-3,5,7,9,14,16,18,20-octaene?
The IUPAC name of (14E)-2,22-dioxa-9,15-diazoniapentacyclo[13.7.0.01,9.03,8.016,21]docosa-3,5,7,9,14,16,18,20-octaene (CID 159243072) is (14E)-2,22-dioxa-9,15-diazoniapentacyclo[13.7.0.01,9.03,8.016,21]docosa-3,5,7,9,14,16,18,20-octaene.
What is the SMILES notation for (14E)-2,22-dioxa-9,15-diazoniapentacyclo[13.7.0.01,9.03,8.016,21]docosa-3,5,7,9,14,16,18,20-octaene?
The canonical SMILES for (14E)-2,22-dioxa-9,15-diazoniapentacyclo[13.7.0.01,9.03,8.016,21]docosa-3,5,7,9,14,16,18,20-octaene is C1=[N+]2c3ccccc3OC23Oc2ccccc2/[N+]3=C/CCC1.
What is the InChIKey of (14E)-2,22-dioxa-9,15-diazoniapentacyclo[13.7.0.01,9.03,8.016,21]docosa-3,5,7,9,14,16,18,20-octaene?
The InChIKey is WLTVYBMYXKASSG-VUCFFFMQSA-N. The full InChI is InChI=1S/C18H16N2O2/c1-6-12-19-14-8-2-4-10-16(14)21-18(19)20(13-7-1)15-9-3-5-11-17(15)22-18/h2-5,8-13H,1,6-7H2/q+2/b19-12-,20-13?.
What are the key properties of (14E)-2,22-dioxa-9,15-diazoniapentacyclo[13.7.0.01,9.03,8.016,21]docosa-3,5,7,9,14,16,18,20-octaene?
(14E)-2,22-dioxa-9,15-diazoniapentacyclo[13.7.0.01,9.03,8.016,21]docosa-3,5,7,9,14,16,18,20-octaene has a molecular weight of 292.34 g/mol, XLogP of 3.40, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (14E)-2,22-dioxa-9,15-diazoniapentacyclo[13.7.0.01,9.03,8.016,21]docosa-3,5,7,9,14,16,18,20-octaene is sourced from PubChem (CID 159243072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).