9-(3-methoxyphenyl)-10-oxa-15-azoniatetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2,4,6,8,11,13-heptaene

C20H14NO2+ — CID 153422921

IUPAC9-(3-methoxyphenyl)-10-oxa-15-azoniatetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2,4,6,8,11,13-heptaene
SMILESCOc1cccc(-c2oc3cccc4[n+]3c2-c2ccccc2-4)c1
InChIInChI=1S/C20H14NO2/c1-22-14-7-4-6-13(12-14)20-19-16-9-3-2-8-15(16)17-10-5-11-18(23-20)21(17)19/h2-12H,1H3/q+1
InChIKeyWEYDQFGXBRMJGW-UHFFFAOYSA-N
MW300.34 g/mol
LogP4.34
Rot. Bonds2

About 9-(3-methoxyphenyl)-10-oxa-15-azoniatetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2,4,6,8,11,13-heptaene

9-(3-methoxyphenyl)-10-oxa-15-azoniatetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2,4,6,8,11,13-heptaene (PubChem CID 153422921) has the molecular formula C20H14NO2+ and a molecular weight of 300.34 g/mol. Its IUPAC name is 9-(3-methoxyphenyl)-10-oxa-15-azoniatetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2,4,6,8,11,13-heptaene.

Molecular Properties

Compound Name9-(3-methoxyphenyl)-10-oxa-15-azoniatetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2,4,6,8,11,13-heptaene
PubChem CID153422921
Molecular FormulaC20H14NO2+
Molecular Weight300.34 g/mol
Exact Mass300.10
IUPAC Name9-(3-methoxyphenyl)-10-oxa-15-azoniatetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2,4,6,8,11,13-heptaene
SMILESCOc1cccc(-c2oc3cccc4[n+]3c2-c2ccccc2-4)c1
InChIInChI=1S/C20H14NO2/c1-22-14-7-4-6-13(12-14)20-19-16-9-3-2-8-15(16)17-10-5-11-18(23-20)21(17)19/h2-12H,1H3/q+1
InChIKeyWEYDQFGXBRMJGW-UHFFFAOYSA-N
XLogP4.34
TPSA26.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 54.34
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 9-(3-methoxyphenyl)-10-oxa-15-azoniatetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2,4,6,8,11,13-heptaene?
The IUPAC name of 9-(3-methoxyphenyl)-10-oxa-15-azoniatetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2,4,6,8,11,13-heptaene (CID 153422921) is 9-(3-methoxyphenyl)-10-oxa-15-azoniatetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2,4,6,8,11,13-heptaene.
What is the SMILES notation for 9-(3-methoxyphenyl)-10-oxa-15-azoniatetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2,4,6,8,11,13-heptaene?
The canonical SMILES for 9-(3-methoxyphenyl)-10-oxa-15-azoniatetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2,4,6,8,11,13-heptaene is COc1cccc(-c2oc3cccc4[n+]3c2-c2ccccc2-4)c1.
What is the InChIKey of 9-(3-methoxyphenyl)-10-oxa-15-azoniatetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2,4,6,8,11,13-heptaene?
The InChIKey is WEYDQFGXBRMJGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14NO2/c1-22-14-7-4-6-13(12-14)20-19-16-9-3-2-8-15(16)17-10-5-11-18(23-20)21(17)19/h2-12H,1H3/q+1.
What are the key properties of 9-(3-methoxyphenyl)-10-oxa-15-azoniatetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2,4,6,8,11,13-heptaene?
9-(3-methoxyphenyl)-10-oxa-15-azoniatetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2,4,6,8,11,13-heptaene has a molecular weight of 300.34 g/mol, XLogP of 4.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-methoxyphenyl)-10-oxa-15-azoniatetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2,4,6,8,11,13-heptaene is sourced from PubChem (CID 153422921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).