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

C23H18NO2+ — CID 58881323

IUPAC11-methyl-2-(2-phenylphenoxy)-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene
SMILESCc1ccc2cccc3c2[n+]1C(Oc1ccccc1-c1ccccc1)O3
InChIInChI=1S/C23H18NO2/c1-16-14-15-18-10-7-13-21-22(18)24(16)23(26-21)25-20-12-6-5-11-19(20)17-8-3-2-4-9-17/h2-15,23H,1H3/q+1
InChIKeyVUBFLMMDKLOYBN-UHFFFAOYSA-N
MW340.40 g/mol
LogP5.03
Rot. Bonds3

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

11-methyl-2-(2-phenylphenoxy)-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene (PubChem CID 58881323) has the molecular formula C23H18NO2+ and a molecular weight of 340.40 g/mol. Its IUPAC name is 11-methyl-2-(2-phenylphenoxy)-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene.

Molecular Properties

Compound Name11-methyl-2-(2-phenylphenoxy)-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene
PubChem CID58881323
Molecular FormulaC23H18NO2+
Molecular Weight340.40 g/mol
Exact Mass340.13
IUPAC Name11-methyl-2-(2-phenylphenoxy)-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene
SMILESCc1ccc2cccc3c2[n+]1C(Oc1ccccc1-c1ccccc1)O3
InChIInChI=1S/C23H18NO2/c1-16-14-15-18-10-7-13-21-22(18)24(16)23(26-21)25-20-12-6-5-11-19(20)17-8-3-2-4-9-17/h2-15,23H,1H3/q+1
InChIKeyVUBFLMMDKLOYBN-UHFFFAOYSA-N
XLogP5.03
TPSA22.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.40
LogP ≤ 55.03
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 11-methyl-2-(2-phenylphenoxy)-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene?
The IUPAC name of 11-methyl-2-(2-phenylphenoxy)-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene (CID 58881323) is 11-methyl-2-(2-phenylphenoxy)-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene.
What is the SMILES notation for 11-methyl-2-(2-phenylphenoxy)-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene?
The canonical SMILES for 11-methyl-2-(2-phenylphenoxy)-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene is Cc1ccc2cccc3c2[n+]1C(Oc1ccccc1-c1ccccc1)O3.
What is the InChIKey of 11-methyl-2-(2-phenylphenoxy)-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene?
The InChIKey is VUBFLMMDKLOYBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18NO2/c1-16-14-15-18-10-7-13-21-22(18)24(16)23(26-21)25-20-12-6-5-11-19(20)17-8-3-2-4-9-17/h2-15,23H,1H3/q+1.
What are the key properties of 11-methyl-2-(2-phenylphenoxy)-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene?
11-methyl-2-(2-phenylphenoxy)-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene has a molecular weight of 340.40 g/mol, XLogP of 5.03, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methyl-2-(2-phenylphenoxy)-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene is sourced from PubChem (CID 58881323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).