11,14-dimethyl-19-propan-2-yl-18-oxa-1-aza-14-azoniahexacyclo[10.8.1.113,17.02,7.08,21.020,22]docosa-2,4,6,8(21),9,11,13,15,17(22),19-decaene

C24H21N2O+ — CID 170684387

About 11,14-dimethyl-19-propan-2-yl-18-oxa-1-aza-14-azoniahexacyclo[10.8.1.113,17.02,7.08,21.020,22]docosa-2,4,6,8(21),9,11,13,15,17(22),19-decaene

11,14-dimethyl-19-propan-2-yl-18-oxa-1-aza-14-azoniahexacyclo[10.8.1.113,17.02,7.08,21.020,22]docosa-2,4,6,8(21),9,11,13,15,17(22),19-decaene (PubChem CID 170684387) has the molecular formula C24H21N2O+ and a molecular weight of 353.45 g/mol. Its IUPAC name is 11,14-dimethyl-19-propan-2-yl-18-oxa-1-aza-14-azoniahexacyclo[10.8.1.113,17.02,7.08,21.020,22]docosa-2,4,6,8(21),9,11,13,15,17(22),19-decaene.

Molecular Properties

• Compound Name: 11,14-dimethyl-19-propan-2-yl-18-oxa-1-aza-14-azoniahexacyclo[10.8.1.113,17.02,7.08,21.020,22]docosa-2,4,6,8(21),9,11,13,15,17(22),19-decaene
• PubChem CID: 170684387
• Molecular Formula: C24H21N2O+
• Molecular Weight: 353.45 g/mol
• Exact Mass: 353.16
• IUPAC Name: 11,14-dimethyl-19-propan-2-yl-18-oxa-1-aza-14-azoniahexacyclo[10.8.1.113,17.02,7.08,21.020,22]docosa-2,4,6,8(21),9,11,13,15,17(22),19-decaene
• SMILES: Cc1ccc2c3ccccc3n3c4c(C(C)C)oc5cc[n+](C)c(c1c23)c54
• InChI: InChI=1S/C24H21N2O/c1-13(2)24-23-20-18(27-24)11-12-25(4)22(20)19-14(3)9-10-16-15-7-5-6-8-17(15)26(23)21(16)19/h5-13H,1-4H3/q+1
• InChIKey: ISHMSVVTWHWAME-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 21.43 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	353.45
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11,14-dimethyl-19-propan-2-yl-18-oxa-1-aza-14-azoniahexacyclo[10.8.1.113,17.02,7.08,21.020,22]docosa-2,4,6,8(21),9,11,13,15,17(22),19-decaene?

The IUPAC name of 11,14-dimethyl-19-propan-2-yl-18-oxa-1-aza-14-azoniahexacyclo[10.8.1.113,17.02,7.08,21.020,22]docosa-2,4,6,8(21),9,11,13,15,17(22),19-decaene (CID 170684387) is 11,14-dimethyl-19-propan-2-yl-18-oxa-1-aza-14-azoniahexacyclo[10.8.1.113,17.02,7.08,21.020,22]docosa-2,4,6,8(21),9,11,13,15,17(22),19-decaene.

What is the SMILES notation for 11,14-dimethyl-19-propan-2-yl-18-oxa-1-aza-14-azoniahexacyclo[10.8.1.113,17.02,7.08,21.020,22]docosa-2,4,6,8(21),9,11,13,15,17(22),19-decaene?

The canonical SMILES for 11,14-dimethyl-19-propan-2-yl-18-oxa-1-aza-14-azoniahexacyclo[10.8.1.113,17.02,7.08,21.020,22]docosa-2,4,6,8(21),9,11,13,15,17(22),19-decaene is Cc1ccc2c3ccccc3n3c4c(C(C)C)oc5cc[n+](C)c(c1c23)c54.

What is the InChIKey of 11,14-dimethyl-19-propan-2-yl-18-oxa-1-aza-14-azoniahexacyclo[10.8.1.113,17.02,7.08,21.020,22]docosa-2,4,6,8(21),9,11,13,15,17(22),19-decaene?

The InChIKey is ISHMSVVTWHWAME-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N2O/c1-13(2)24-23-20-18(27-24)11-12-25(4)22(20)19-14(3)9-10-16-15-7-5-6-8-17(15)26(23)21(16)19/h5-13H,1-4H3/q+1.

What are the key properties of 11,14-dimethyl-19-propan-2-yl-18-oxa-1-aza-14-azoniahexacyclo[10.8.1.113,17.02,7.08,21.020,22]docosa-2,4,6,8(21),9,11,13,15,17(22),19-decaene?

11,14-dimethyl-19-propan-2-yl-18-oxa-1-aza-14-azoniahexacyclo[10.8.1.113,17.02,7.08,21.020,22]docosa-2,4,6,8(21),9,11,13,15,17(22),19-decaene has a molecular weight of 353.45 g/mol, XLogP of 5.84, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 11,14-dimethyl-19-propan-2-yl-18-oxa-1-aza-14-azoniahexacyclo[10.8.1.113,17.02,7.08,21.020,22]docosa-2,4,6,8(21),9,11,13,15,17(22),19-decaene is sourced from PubChem (CID 170684387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).