9-(4-ethoxyphenyl)-8-aza-7-azoniatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2,4,6,8,11,13,15,17-nonaene

C24H19N2O+ — CID 11444227

IUPAC9-(4-ethoxyphenyl)-8-aza-7-azoniatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2,4,6,8,11,13,15,17-nonaene
SMILESCCOc1ccc(-c2n[n+]3ccccc3c3ccc4ccccc4c23)cc1
InChIInChI=1S/C24H19N2O/c1-2-27-19-13-10-18(11-14-19)24-23-20-8-4-3-7-17(20)12-15-21(23)22-9-5-6-16-26(22)25-24/h3-16H,2H2,1H3/q+1
InChIKeyAUCXXHFWNRQZJG-UHFFFAOYSA-N
MW351.43 g/mol
LogP5.19
Rot. Bonds3

About 9-(4-ethoxyphenyl)-8-aza-7-azoniatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2,4,6,8,11,13,15,17-nonaene

9-(4-ethoxyphenyl)-8-aza-7-azoniatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2,4,6,8,11,13,15,17-nonaene (PubChem CID 11444227) has the molecular formula C24H19N2O+ and a molecular weight of 351.43 g/mol. Its IUPAC name is 9-(4-ethoxyphenyl)-8-aza-7-azoniatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2,4,6,8,11,13,15,17-nonaene.

Molecular Properties

Compound Name9-(4-ethoxyphenyl)-8-aza-7-azoniatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2,4,6,8,11,13,15,17-nonaene
PubChem CID11444227
Molecular FormulaC24H19N2O+
Molecular Weight351.43 g/mol
Exact Mass351.15
IUPAC Name9-(4-ethoxyphenyl)-8-aza-7-azoniatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2,4,6,8,11,13,15,17-nonaene
SMILESCCOc1ccc(-c2n[n+]3ccccc3c3ccc4ccccc4c23)cc1
InChIInChI=1S/C24H19N2O/c1-2-27-19-13-10-18(11-14-19)24-23-20-8-4-3-7-17(20)12-15-21(23)22-9-5-6-16-26(22)25-24/h3-16H,2H2,1H3/q+1
InChIKeyAUCXXHFWNRQZJG-UHFFFAOYSA-N
XLogP5.19
TPSA26.22 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.43
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_B(2)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-(4-ethoxyphenyl)-8-aza-7-azoniatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2,4,6,8,11,13,15,17-nonaene?
The IUPAC name of 9-(4-ethoxyphenyl)-8-aza-7-azoniatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2,4,6,8,11,13,15,17-nonaene (CID 11444227) is 9-(4-ethoxyphenyl)-8-aza-7-azoniatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2,4,6,8,11,13,15,17-nonaene.
What is the SMILES notation for 9-(4-ethoxyphenyl)-8-aza-7-azoniatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2,4,6,8,11,13,15,17-nonaene?
The canonical SMILES for 9-(4-ethoxyphenyl)-8-aza-7-azoniatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2,4,6,8,11,13,15,17-nonaene is CCOc1ccc(-c2n[n+]3ccccc3c3ccc4ccccc4c23)cc1.
What is the InChIKey of 9-(4-ethoxyphenyl)-8-aza-7-azoniatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2,4,6,8,11,13,15,17-nonaene?
The InChIKey is AUCXXHFWNRQZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N2O/c1-2-27-19-13-10-18(11-14-19)24-23-20-8-4-3-7-17(20)12-15-21(23)22-9-5-6-16-26(22)25-24/h3-16H,2H2,1H3/q+1.
What are the key properties of 9-(4-ethoxyphenyl)-8-aza-7-azoniatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2,4,6,8,11,13,15,17-nonaene?
9-(4-ethoxyphenyl)-8-aza-7-azoniatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2,4,6,8,11,13,15,17-nonaene has a molecular weight of 351.43 g/mol, XLogP of 5.19, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-ethoxyphenyl)-8-aza-7-azoniatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2,4,6,8,11,13,15,17-nonaene is sourced from PubChem (CID 11444227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).