8,10,12-trimethyl-11-(4-methylphenoxy)-13-oxa-11-aza-9-azoniatetracyclo[7.4.1.05,14.010,12]tetradeca-1,3,5(14),6,8-pentaene

C21H21N2O2+ — CID 123448881

IUPAC8,10,12-trimethyl-11-(4-methylphenoxy)-13-oxa-11-aza-9-azoniatetracyclo[7.4.1.05,14.010,12]tetradeca-1,3,5(14),6,8-pentaene
SMILESCc1ccc(ON2C3(C)Oc4cccc5ccc(C)[n+](c45)C23C)cc1
InChIInChI=1S/C21H21N2O2/c1-14-8-12-17(13-9-14)25-23-20(3)21(23,4)24-18-7-5-6-16-11-10-15(2)22(20)19(16)18/h5-13H,1-4H3/q+1
InChIKeyAFUKETLZXMHFAC-UHFFFAOYSA-N
MW333.41 g/mol
LogP3.84
Rot. Bonds2

About 8,10,12-trimethyl-11-(4-methylphenoxy)-13-oxa-11-aza-9-azoniatetracyclo[7.4.1.05,14.010,12]tetradeca-1,3,5(14),6,8-pentaene

8,10,12-trimethyl-11-(4-methylphenoxy)-13-oxa-11-aza-9-azoniatetracyclo[7.4.1.05,14.010,12]tetradeca-1,3,5(14),6,8-pentaene (PubChem CID 123448881) has the molecular formula C21H21N2O2+ and a molecular weight of 333.41 g/mol. Its IUPAC name is 8,10,12-trimethyl-11-(4-methylphenoxy)-13-oxa-11-aza-9-azoniatetracyclo[7.4.1.05,14.010,12]tetradeca-1,3,5(14),6,8-pentaene.

Molecular Properties

Compound Name8,10,12-trimethyl-11-(4-methylphenoxy)-13-oxa-11-aza-9-azoniatetracyclo[7.4.1.05,14.010,12]tetradeca-1,3,5(14),6,8-pentaene
PubChem CID123448881
Molecular FormulaC21H21N2O2+
Molecular Weight333.41 g/mol
Exact Mass333.16
IUPAC Name8,10,12-trimethyl-11-(4-methylphenoxy)-13-oxa-11-aza-9-azoniatetracyclo[7.4.1.05,14.010,12]tetradeca-1,3,5(14),6,8-pentaene
SMILESCc1ccc(ON2C3(C)Oc4cccc5ccc(C)[n+](c45)C23C)cc1
InChIInChI=1S/C21H21N2O2/c1-14-8-12-17(13-9-14)25-23-20(3)21(23,4)24-18-7-5-6-16-11-10-15(2)22(20)19(16)18/h5-13H,1-4H3/q+1
InChIKeyAFUKETLZXMHFAC-UHFFFAOYSA-N
XLogP3.84
TPSA25.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8,10,12-trimethyl-11-(4-methylphenoxy)-13-oxa-11-aza-9-azoniatetracyclo[7.4.1.05,14.010,12]tetradeca-1,3,5(14),6,8-pentaene?
The IUPAC name of 8,10,12-trimethyl-11-(4-methylphenoxy)-13-oxa-11-aza-9-azoniatetracyclo[7.4.1.05,14.010,12]tetradeca-1,3,5(14),6,8-pentaene (CID 123448881) is 8,10,12-trimethyl-11-(4-methylphenoxy)-13-oxa-11-aza-9-azoniatetracyclo[7.4.1.05,14.010,12]tetradeca-1,3,5(14),6,8-pentaene.
What is the SMILES notation for 8,10,12-trimethyl-11-(4-methylphenoxy)-13-oxa-11-aza-9-azoniatetracyclo[7.4.1.05,14.010,12]tetradeca-1,3,5(14),6,8-pentaene?
The canonical SMILES for 8,10,12-trimethyl-11-(4-methylphenoxy)-13-oxa-11-aza-9-azoniatetracyclo[7.4.1.05,14.010,12]tetradeca-1,3,5(14),6,8-pentaene is Cc1ccc(ON2C3(C)Oc4cccc5ccc(C)[n+](c45)C23C)cc1.
What is the InChIKey of 8,10,12-trimethyl-11-(4-methylphenoxy)-13-oxa-11-aza-9-azoniatetracyclo[7.4.1.05,14.010,12]tetradeca-1,3,5(14),6,8-pentaene?
The InChIKey is AFUKETLZXMHFAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N2O2/c1-14-8-12-17(13-9-14)25-23-20(3)21(23,4)24-18-7-5-6-16-11-10-15(2)22(20)19(16)18/h5-13H,1-4H3/q+1.
What are the key properties of 8,10,12-trimethyl-11-(4-methylphenoxy)-13-oxa-11-aza-9-azoniatetracyclo[7.4.1.05,14.010,12]tetradeca-1,3,5(14),6,8-pentaene?
8,10,12-trimethyl-11-(4-methylphenoxy)-13-oxa-11-aza-9-azoniatetracyclo[7.4.1.05,14.010,12]tetradeca-1,3,5(14),6,8-pentaene has a molecular weight of 333.41 g/mol, XLogP of 3.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8,10,12-trimethyl-11-(4-methylphenoxy)-13-oxa-11-aza-9-azoniatetracyclo[7.4.1.05,14.010,12]tetradeca-1,3,5(14),6,8-pentaene is sourced from PubChem (CID 123448881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).