6-methyl-5-(2-methylphenyl)-4,11-dioxa-6-azoniapentacyclo[10.8.0.02,10.03,7.014,19]icosa-1(20),2(10),3(7),5,8,12,14,16,18-nonaene-9-carbonitrile

C26H17N2O2+ — CID 176767756

About 6-methyl-5-(2-methylphenyl)-4,11-dioxa-6-azoniapentacyclo[10.8.0.02,10.03,7.014,19]icosa-1(20),2(10),3(7),5,8,12,14,16,18-nonaene-9-carbonitrile

6-methyl-5-(2-methylphenyl)-4,11-dioxa-6-azoniapentacyclo[10.8.0.02,10.03,7.014,19]icosa-1(20),2(10),3(7),5,8,12,14,16,18-nonaene-9-carbonitrile (PubChem CID 176767756) has the molecular formula C26H17N2O2+ and a molecular weight of 389.43 g/mol. Its IUPAC name is 6-methyl-5-(2-methylphenyl)-4,11-dioxa-6-azoniapentacyclo[10.8.0.02,10.03,7.014,19]icosa-1(20),2(10),3(7),5,8,12,14,16,18-nonaene-9-carbonitrile.

Molecular Properties

• Compound Name: 6-methyl-5-(2-methylphenyl)-4,11-dioxa-6-azoniapentacyclo[10.8.0.02,10.03,7.014,19]icosa-1(20),2(10),3(7),5,8,12,14,16,18-nonaene-9-carbonitrile
• PubChem CID: 176767756
• Molecular Formula: C26H17N2O2+
• Molecular Weight: 389.43 g/mol
• Exact Mass: 389.13
• IUPAC Name: 6-methyl-5-(2-methylphenyl)-4,11-dioxa-6-azoniapentacyclo[10.8.0.02,10.03,7.014,19]icosa-1(20),2(10),3(7),5,8,12,14,16,18-nonaene-9-carbonitrile
• SMILES: Cc1ccccc1-c1oc2c3c(oc4cc5ccccc5cc43)c(C#N)cc2[n+]1C
• InChI: InChI=1S/C26H17N2O2/c1-15-7-3-6-10-19(15)26-28(2)21-12-18(14-27)24-23(25(21)30-26)20-11-16-8-4-5-9-17(16)13-22(20)29-24/h3-13H,1-2H3/q+1
• InChIKey: HJWFFXPCKKTBNN-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 53.95 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	389.43
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-methyl-5-(2-methylphenyl)-4,11-dioxa-6-azoniapentacyclo[10.8.0.02,10.03,7.014,19]icosa-1(20),2(10),3(7),5,8,12,14,16,18-nonaene-9-carbonitrile?

The IUPAC name of 6-methyl-5-(2-methylphenyl)-4,11-dioxa-6-azoniapentacyclo[10.8.0.02,10.03,7.014,19]icosa-1(20),2(10),3(7),5,8,12,14,16,18-nonaene-9-carbonitrile (CID 176767756) is 6-methyl-5-(2-methylphenyl)-4,11-dioxa-6-azoniapentacyclo[10.8.0.02,10.03,7.014,19]icosa-1(20),2(10),3(7),5,8,12,14,16,18-nonaene-9-carbonitrile.

What is the SMILES notation for 6-methyl-5-(2-methylphenyl)-4,11-dioxa-6-azoniapentacyclo[10.8.0.02,10.03,7.014,19]icosa-1(20),2(10),3(7),5,8,12,14,16,18-nonaene-9-carbonitrile?

The canonical SMILES for 6-methyl-5-(2-methylphenyl)-4,11-dioxa-6-azoniapentacyclo[10.8.0.02,10.03,7.014,19]icosa-1(20),2(10),3(7),5,8,12,14,16,18-nonaene-9-carbonitrile is Cc1ccccc1-c1oc2c3c(oc4cc5ccccc5cc43)c(C#N)cc2[n+]1C.

What is the InChIKey of 6-methyl-5-(2-methylphenyl)-4,11-dioxa-6-azoniapentacyclo[10.8.0.02,10.03,7.014,19]icosa-1(20),2(10),3(7),5,8,12,14,16,18-nonaene-9-carbonitrile?

The InChIKey is HJWFFXPCKKTBNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17N2O2/c1-15-7-3-6-10-19(15)26-28(2)21-12-18(14-27)24-23(25(21)30-26)20-11-16-8-4-5-9-17(16)13-22(20)29-24/h3-13H,1-2H3/q+1.

What are the key properties of 6-methyl-5-(2-methylphenyl)-4,11-dioxa-6-azoniapentacyclo[10.8.0.02,10.03,7.014,19]icosa-1(20),2(10),3(7),5,8,12,14,16,18-nonaene-9-carbonitrile?

6-methyl-5-(2-methylphenyl)-4,11-dioxa-6-azoniapentacyclo[10.8.0.02,10.03,7.014,19]icosa-1(20),2(10),3(7),5,8,12,14,16,18-nonaene-9-carbonitrile has a molecular weight of 389.43 g/mol, XLogP of 6.16, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methyl-5-(2-methylphenyl)-4,11-dioxa-6-azoniapentacyclo[10.8.0.02,10.03,7.014,19]icosa-1(20),2(10),3(7),5,8,12,14,16,18-nonaene-9-carbonitrile is sourced from PubChem (CID 176767756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).