3,10,16,24-tetramethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13,15,17,19,21(25),22-dodecaene

C27H22NO+ — CID 168732387

About 3,10,16,24-tetramethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13,15,17,19,21(25),22-dodecaene

3,10,16,24-tetramethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13,15,17,19,21(25),22-dodecaene (PubChem CID 168732387) has the molecular formula C27H22NO+ and a molecular weight of 376.48 g/mol. Its IUPAC name is 3,10,16,24-tetramethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13,15,17,19,21(25),22-dodecaene.

Molecular Properties

• Compound Name: 3,10,16,24-tetramethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13,15,17,19,21(25),22-dodecaene
• PubChem CID: 168732387
• Molecular Formula: C27H22NO+
• Molecular Weight: 376.48 g/mol
• Exact Mass: 376.17
• IUPAC Name: 3,10,16,24-tetramethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13,15,17,19,21(25),22-dodecaene
• SMILES: Cc1c2c(c(C)c3ccccc13)-c1c3c(cc4c(C)cccc4c3cc[n+]1C)O2
• InChI: InChI=1S/C27H22NO/c1-15-8-7-11-20-21-12-13-28(4)26-24-16(2)18-9-5-6-10-19(18)17(3)27(24)29-23(25(21)26)14-22(15)20/h5-14H,1-4H3/q+1
• InChIKey: SEFNPVKIJJFPEK-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 13.11 Ų
• H-Bond Acceptors: 1
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	376.48
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

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 3,10,16,24-tetramethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13,15,17,19,21(25),22-dodecaene?

The IUPAC name of 3,10,16,24-tetramethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13,15,17,19,21(25),22-dodecaene (CID 168732387) is 3,10,16,24-tetramethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13,15,17,19,21(25),22-dodecaene.

What is the SMILES notation for 3,10,16,24-tetramethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13,15,17,19,21(25),22-dodecaene?

The canonical SMILES for 3,10,16,24-tetramethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13,15,17,19,21(25),22-dodecaene is Cc1c2c(c(C)c3ccccc13)-c1c3c(cc4c(C)cccc4c3cc[n+]1C)O2.

What is the InChIKey of 3,10,16,24-tetramethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13,15,17,19,21(25),22-dodecaene?

The InChIKey is SEFNPVKIJJFPEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22NO/c1-15-8-7-11-20-21-12-13-28(4)26-24-16(2)18-9-5-6-10-19(18)17(3)27(24)29-23(25(21)26)14-22(15)20/h5-14H,1-4H3/q+1.

What are the key properties of 3,10,16,24-tetramethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13,15,17,19,21(25),22-dodecaene?

3,10,16,24-tetramethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13,15,17,19,21(25),22-dodecaene has a molecular weight of 376.48 g/mol, XLogP of 6.67, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3,10,16,24-tetramethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13,15,17,19,21(25),22-dodecaene is sourced from PubChem (CID 168732387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).