4-(2,4-dimethylphenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene

C20H20N3O+ — CID 59445850

IUPAC4-(2,4-dimethylphenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene
SMILESCc1ccc(-n2c[n+]3c(n2)COC2Cc4ccccc4C23)c(C)c1
InChIInChI=1S/C20H20N3O/c1-13-7-8-17(14(2)9-13)23-12-22-19(21-23)11-24-18-10-15-5-3-4-6-16(15)20(18)22/h3-9,12,18,20H,10-11H2,1-2H3/q+1
InChIKeyJVBBJPPELQPMQC-UHFFFAOYSA-N
MW318.40 g/mol
LogP2.82
Rot. Bonds1

About 4-(2,4-dimethylphenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene

4-(2,4-dimethylphenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene (PubChem CID 59445850) has the molecular formula C20H20N3O+ and a molecular weight of 318.40 g/mol. Its IUPAC name is 4-(2,4-dimethylphenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene.

Molecular Properties

Compound Name4-(2,4-dimethylphenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene
PubChem CID59445850
Molecular FormulaC20H20N3O+
Molecular Weight318.40 g/mol
Exact Mass318.16
IUPAC Name4-(2,4-dimethylphenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene
SMILESCc1ccc(-n2c[n+]3c(n2)COC2Cc4ccccc4C23)c(C)c1
InChIInChI=1S/C20H20N3O/c1-13-7-8-17(14(2)9-13)23-12-22-19(21-23)11-24-18-10-15-5-3-4-6-16(15)20(18)22/h3-9,12,18,20H,10-11H2,1-2H3/q+1
InChIKeyJVBBJPPELQPMQC-UHFFFAOYSA-N
XLogP2.82
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-(2,4-dimethylphenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene?
The IUPAC name of 4-(2,4-dimethylphenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene (CID 59445850) is 4-(2,4-dimethylphenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene.
What is the SMILES notation for 4-(2,4-dimethylphenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene?
The canonical SMILES for 4-(2,4-dimethylphenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene is Cc1ccc(-n2c[n+]3c(n2)COC2Cc4ccccc4C23)c(C)c1.
What is the InChIKey of 4-(2,4-dimethylphenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene?
The InChIKey is JVBBJPPELQPMQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N3O/c1-13-7-8-17(14(2)9-13)23-12-22-19(21-23)11-24-18-10-15-5-3-4-6-16(15)20(18)22/h3-9,12,18,20H,10-11H2,1-2H3/q+1.
What are the key properties of 4-(2,4-dimethylphenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene?
4-(2,4-dimethylphenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene has a molecular weight of 318.40 g/mol, XLogP of 2.82, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethylphenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene is sourced from PubChem (CID 59445850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).