13-oxa-2-azoniapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene

C18H12NO+ — CID 161352540

IUPAC13-oxa-2-azoniapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene
SMILESc1ccc2c(c1)Oc1cccc3c1C2[n+]1ccccc1-3
InChIInChI=1S/C18H12NO/c1-2-9-15-13(6-1)18-17-12(7-5-10-16(17)20-15)14-8-3-4-11-19(14)18/h1-11,18H/q+1
InChIKeyQWSZOFZXDBJAGX-UHFFFAOYSA-N
MW258.30 g/mol
LogP3.70
Rot. Bonds

About 13-oxa-2-azoniapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene

13-oxa-2-azoniapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene (PubChem CID 161352540) has the molecular formula C18H12NO+ and a molecular weight of 258.30 g/mol. Its IUPAC name is 13-oxa-2-azoniapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene.

Molecular Properties

Compound Name13-oxa-2-azoniapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene
PubChem CID161352540
Molecular FormulaC18H12NO+
Molecular Weight258.30 g/mol
Exact Mass258.09
IUPAC Name13-oxa-2-azoniapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene
SMILESc1ccc2c(c1)Oc1cccc3c1C2[n+]1ccccc1-3
InChIInChI=1S/C18H12NO/c1-2-9-15-13(6-1)18-17-12(7-5-10-16(17)20-15)14-8-3-4-11-19(14)18/h1-11,18H/q+1
InChIKeyQWSZOFZXDBJAGX-UHFFFAOYSA-N
XLogP3.70
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 13-oxa-2-azoniapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene?
The IUPAC name of 13-oxa-2-azoniapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene (CID 161352540) is 13-oxa-2-azoniapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene.
What is the SMILES notation for 13-oxa-2-azoniapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene?
The canonical SMILES for 13-oxa-2-azoniapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene is c1ccc2c(c1)Oc1cccc3c1C2[n+]1ccccc1-3.
What is the InChIKey of 13-oxa-2-azoniapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene?
The InChIKey is QWSZOFZXDBJAGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12NO/c1-2-9-15-13(6-1)18-17-12(7-5-10-16(17)20-15)14-8-3-4-11-19(14)18/h1-11,18H/q+1.
What are the key properties of 13-oxa-2-azoniapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene?
13-oxa-2-azoniapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene has a molecular weight of 258.30 g/mol, XLogP of 3.70, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 13-oxa-2-azoniapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene is sourced from PubChem (CID 161352540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).