6,7-dimethyl-8-(2-methylphenyl)-19,21-dioxa-8-aza-6-azoniahexacyclo[11.10.0.03,11.05,9.015,22.016,20]tricosa-1,3,5(9),6,10,12,14,16(20),17,22-decaene

C28H21N2O2+ — CID 176802366

About 6,7-dimethyl-8-(2-methylphenyl)-19,21-dioxa-8-aza-6-azoniahexacyclo[11.10.0.03,11.05,9.015,22.016,20]tricosa-1,3,5(9),6,10,12,14,16(20),17,22-decaene

6,7-dimethyl-8-(2-methylphenyl)-19,21-dioxa-8-aza-6-azoniahexacyclo[11.10.0.03,11.05,9.015,22.016,20]tricosa-1,3,5(9),6,10,12,14,16(20),17,22-decaene (PubChem CID 176802366) has the molecular formula C28H21N2O2+ and a molecular weight of 417.49 g/mol. Its IUPAC name is 6,7-dimethyl-8-(2-methylphenyl)-19,21-dioxa-8-aza-6-azoniahexacyclo[11.10.0.03,11.05,9.015,22.016,20]tricosa-1,3,5(9),6,10,12,14,16(20),17,22-decaene.

Molecular Properties

• Compound Name: 6,7-dimethyl-8-(2-methylphenyl)-19,21-dioxa-8-aza-6-azoniahexacyclo[11.10.0.03,11.05,9.015,22.016,20]tricosa-1,3,5(9),6,10,12,14,16(20),17,22-decaene
• PubChem CID: 176802366
• Molecular Formula: C28H21N2O2+
• Molecular Weight: 417.49 g/mol
• Exact Mass: 417.16
• IUPAC Name: 6,7-dimethyl-8-(2-methylphenyl)-19,21-dioxa-8-aza-6-azoniahexacyclo[11.10.0.03,11.05,9.015,22.016,20]tricosa-1,3,5(9),6,10,12,14,16(20),17,22-decaene
• SMILES: Cc1ccccc1-n1c(C)[n+](C)c2cc3cc4cc5oc6occc6c5cc4cc3cc21
• InChI: InChI=1S/C28H21N2O2/c1-16-6-4-5-7-24(16)30-17(2)29(3)25-13-19-11-21-15-27-23(22-8-9-31-28(22)32-27)12-18(21)10-20(19)14-26(25)30/h4-15H,1-3H3/q+1
• InChIKey: YZURSVAQJKEBBV-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 35.09 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.49
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethyl-8-(2-methylphenyl)-19,21-dioxa-8-aza-6-azoniahexacyclo[11.10.0.03,11.05,9.015,22.016,20]tricosa-1,3,5(9),6,10,12,14,16(20),17,22-decaene?

The IUPAC name of 6,7-dimethyl-8-(2-methylphenyl)-19,21-dioxa-8-aza-6-azoniahexacyclo[11.10.0.03,11.05,9.015,22.016,20]tricosa-1,3,5(9),6,10,12,14,16(20),17,22-decaene (CID 176802366) is 6,7-dimethyl-8-(2-methylphenyl)-19,21-dioxa-8-aza-6-azoniahexacyclo[11.10.0.03,11.05,9.015,22.016,20]tricosa-1,3,5(9),6,10,12,14,16(20),17,22-decaene.

What is the SMILES notation for 6,7-dimethyl-8-(2-methylphenyl)-19,21-dioxa-8-aza-6-azoniahexacyclo[11.10.0.03,11.05,9.015,22.016,20]tricosa-1,3,5(9),6,10,12,14,16(20),17,22-decaene?

The canonical SMILES for 6,7-dimethyl-8-(2-methylphenyl)-19,21-dioxa-8-aza-6-azoniahexacyclo[11.10.0.03,11.05,9.015,22.016,20]tricosa-1,3,5(9),6,10,12,14,16(20),17,22-decaene is Cc1ccccc1-n1c(C)[n+](C)c2cc3cc4cc5oc6occc6c5cc4cc3cc21.

What is the InChIKey of 6,7-dimethyl-8-(2-methylphenyl)-19,21-dioxa-8-aza-6-azoniahexacyclo[11.10.0.03,11.05,9.015,22.016,20]tricosa-1,3,5(9),6,10,12,14,16(20),17,22-decaene?

The InChIKey is YZURSVAQJKEBBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N2O2/c1-16-6-4-5-7-24(16)30-17(2)29(3)25-13-19-11-21-15-27-23(22-8-9-31-28(22)32-27)12-18(21)10-20(19)14-26(25)30/h4-15H,1-3H3/q+1.

What are the key properties of 6,7-dimethyl-8-(2-methylphenyl)-19,21-dioxa-8-aza-6-azoniahexacyclo[11.10.0.03,11.05,9.015,22.016,20]tricosa-1,3,5(9),6,10,12,14,16(20),17,22-decaene?

6,7-dimethyl-8-(2-methylphenyl)-19,21-dioxa-8-aza-6-azoniahexacyclo[11.10.0.03,11.05,9.015,22.016,20]tricosa-1,3,5(9),6,10,12,14,16(20),17,22-decaene has a molecular weight of 417.49 g/mol, XLogP of 6.87, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6,7-dimethyl-8-(2-methylphenyl)-19,21-dioxa-8-aza-6-azoniahexacyclo[11.10.0.03,11.05,9.015,22.016,20]tricosa-1,3,5(9),6,10,12,14,16(20),17,22-decaene is sourced from PubChem (CID 176802366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).