6,20,20-trimethyl-5-(1-methylpyridin-1-ium-2-yl)-3-oxa-11,18-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4(9),5,7,10,12,14(19),15,17-nonaene

C26H22N3O+ — CID 155648919

About 6,20,20-trimethyl-5-(1-methylpyridin-1-ium-2-yl)-3-oxa-11,18-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4(9),5,7,10,12,14(19),15,17-nonaene

6,20,20-trimethyl-5-(1-methylpyridin-1-ium-2-yl)-3-oxa-11,18-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4(9),5,7,10,12,14(19),15,17-nonaene (PubChem CID 155648919) has the molecular formula C26H22N3O+ and a molecular weight of 392.48 g/mol. Its IUPAC name is 6,20,20-trimethyl-5-(1-methylpyridin-1-ium-2-yl)-3-oxa-11,18-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4(9),5,7,10,12,14(19),15,17-nonaene.

Molecular Properties

• Compound Name: 6,20,20-trimethyl-5-(1-methylpyridin-1-ium-2-yl)-3-oxa-11,18-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4(9),5,7,10,12,14(19),15,17-nonaene
• PubChem CID: 155648919
• Molecular Formula: C26H22N3O+
• Molecular Weight: 392.48 g/mol
• Exact Mass: 392.18
• IUPAC Name: 6,20,20-trimethyl-5-(1-methylpyridin-1-ium-2-yl)-3-oxa-11,18-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4(9),5,7,10,12,14(19),15,17-nonaene
• SMILES: Cc1ccc2c(oc3c4c(cnc32)-c2cccnc2C4(C)C)c1-c1cccc[n+]1C
• InChI: InChI=1S/C26H22N3O/c1-15-10-11-17-22-24(30-23(17)20(15)19-9-5-6-13-29(19)4)21-18(14-28-22)16-8-7-12-27-25(16)26(21,2)3/h5-14H,1-4H3/q+1
• InChIKey: SGGMJVKQJFACOM-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 42.80 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	392.48
LogP ≤ 5	5.48
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 6,20,20-trimethyl-5-(1-methylpyridin-1-ium-2-yl)-3-oxa-11,18-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4(9),5,7,10,12,14(19),15,17-nonaene?

The IUPAC name of 6,20,20-trimethyl-5-(1-methylpyridin-1-ium-2-yl)-3-oxa-11,18-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4(9),5,7,10,12,14(19),15,17-nonaene (CID 155648919) is 6,20,20-trimethyl-5-(1-methylpyridin-1-ium-2-yl)-3-oxa-11,18-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4(9),5,7,10,12,14(19),15,17-nonaene.

What is the SMILES notation for 6,20,20-trimethyl-5-(1-methylpyridin-1-ium-2-yl)-3-oxa-11,18-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4(9),5,7,10,12,14(19),15,17-nonaene?

The canonical SMILES for 6,20,20-trimethyl-5-(1-methylpyridin-1-ium-2-yl)-3-oxa-11,18-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4(9),5,7,10,12,14(19),15,17-nonaene is Cc1ccc2c(oc3c4c(cnc32)-c2cccnc2C4(C)C)c1-c1cccc[n+]1C.

What is the InChIKey of 6,20,20-trimethyl-5-(1-methylpyridin-1-ium-2-yl)-3-oxa-11,18-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4(9),5,7,10,12,14(19),15,17-nonaene?

The InChIKey is SGGMJVKQJFACOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N3O/c1-15-10-11-17-22-24(30-23(17)20(15)19-9-5-6-13-29(19)4)21-18(14-28-22)16-8-7-12-27-25(16)26(21,2)3/h5-14H,1-4H3/q+1.

What are the key properties of 6,20,20-trimethyl-5-(1-methylpyridin-1-ium-2-yl)-3-oxa-11,18-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4(9),5,7,10,12,14(19),15,17-nonaene?

6,20,20-trimethyl-5-(1-methylpyridin-1-ium-2-yl)-3-oxa-11,18-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4(9),5,7,10,12,14(19),15,17-nonaene has a molecular weight of 392.48 g/mol, XLogP of 5.48, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6,20,20-trimethyl-5-(1-methylpyridin-1-ium-2-yl)-3-oxa-11,18-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4(9),5,7,10,12,14(19),15,17-nonaene is sourced from PubChem (CID 155648919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).