[17-ethenyl-20-methylidene-25-(2-methylpropyl)-14-oxa-12,18-diaza-22-azoniaheptacyclo[19.12.0.04,16.07,15.08,13.022,27.028,33]tritriaconta-4(16),5,7(15),8(13),9,11,17,22(27),23,25,28,30,32-tridecaen-24-yl]-trimethylsilane

C39H42N3OSi+ — CID 174115276

About [17-ethenyl-20-methylidene-25-(2-methylpropyl)-14-oxa-12,18-diaza-22-azoniaheptacyclo[19.12.0.04,16.07,15.08,13.022,27.028,33]tritriaconta-4(16),5,7(15),8(13),9,11,17,22(27),23,25,28,30,32-tridecaen-24-yl]-trimethylsilane

[17-ethenyl-20-methylidene-25-(2-methylpropyl)-14-oxa-12,18-diaza-22-azoniaheptacyclo[19.12.0.04,16.07,15.08,13.022,27.028,33]tritriaconta-4(16),5,7(15),8(13),9,11,17,22(27),23,25,28,30,32-tridecaen-24-yl]-trimethylsilane (PubChem CID 174115276) has the molecular formula C39H42N3OSi+ and a molecular weight of 596.87 g/mol. Its IUPAC name is [17-ethenyl-20-methylidene-25-(2-methylpropyl)-14-oxa-12,18-diaza-22-azoniaheptacyclo[19.12.0.04,16.07,15.08,13.022,27.028,33]tritriaconta-4(16),5,7(15),8(13),9,11,17,22(27),23,25,28,30,32-tridecaen-24-yl]-trimethylsilane.

Molecular Properties

• Compound Name: [17-ethenyl-20-methylidene-25-(2-methylpropyl)-14-oxa-12,18-diaza-22-azoniaheptacyclo[19.12.0.04,16.07,15.08,13.022,27.028,33]tritriaconta-4(16),5,7(15),8(13),9,11,17,22(27),23,25,28,30,32-tridecaen-24-yl]-trimethylsilane
• PubChem CID: 174115276
• Molecular Formula: C39H42N3OSi+
• Molecular Weight: 596.87 g/mol
• Exact Mass: 596.31
• IUPAC Name: [17-ethenyl-20-methylidene-25-(2-methylpropyl)-14-oxa-12,18-diaza-22-azoniaheptacyclo[19.12.0.04,16.07,15.08,13.022,27.028,33]tritriaconta-4(16),5,7(15),8(13),9,11,17,22(27),23,25,28,30,32-tridecaen-24-yl]-trimethylsilane
• SMILES: C=C/C1=N\CC(=C)C2C(CCc3ccc4c(oc5ncccc54)c31)c1ccccc1-c1cc(CC(C)C)c([Si](C)(C)C)c[n+]12
• InChI: InChI=1S/C39H42N3OSi/c1-8-33-36-26(16-18-31-32-14-11-19-40-39(32)43-38(31)36)15-17-30-28-12-9-10-13-29(28)34-21-27(20-24(2)3)35(44(5,6)7)23-42(34)37(30)25(4)22-41-33/h8-14,16,18-19,21,23-24,30,37H,1,4,15,17,20,22H2,2-3,5-7H3/q+1/b41-33+
• InChIKey: LIZKPZSHTLBIHP-ZSJGZSGZSA-N
• XLogP: 8.50
• TPSA: 42.27 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.87
LogP ≤ 5	8.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [17-ethenyl-20-methylidene-25-(2-methylpropyl)-14-oxa-12,18-diaza-22-azoniaheptacyclo[19.12.0.04,16.07,15.08,13.022,27.028,33]tritriaconta-4(16),5,7(15),8(13),9,11,17,22(27),23,25,28,30,32-tridecaen-24-yl]-trimethylsilane?

The IUPAC name of [17-ethenyl-20-methylidene-25-(2-methylpropyl)-14-oxa-12,18-diaza-22-azoniaheptacyclo[19.12.0.04,16.07,15.08,13.022,27.028,33]tritriaconta-4(16),5,7(15),8(13),9,11,17,22(27),23,25,28,30,32-tridecaen-24-yl]-trimethylsilane (CID 174115276) is [17-ethenyl-20-methylidene-25-(2-methylpropyl)-14-oxa-12,18-diaza-22-azoniaheptacyclo[19.12.0.04,16.07,15.08,13.022,27.028,33]tritriaconta-4(16),5,7(15),8(13),9,11,17,22(27),23,25,28,30,32-tridecaen-24-yl]-trimethylsilane.

What is the SMILES notation for [17-ethenyl-20-methylidene-25-(2-methylpropyl)-14-oxa-12,18-diaza-22-azoniaheptacyclo[19.12.0.04,16.07,15.08,13.022,27.028,33]tritriaconta-4(16),5,7(15),8(13),9,11,17,22(27),23,25,28,30,32-tridecaen-24-yl]-trimethylsilane?

The canonical SMILES for [17-ethenyl-20-methylidene-25-(2-methylpropyl)-14-oxa-12,18-diaza-22-azoniaheptacyclo[19.12.0.04,16.07,15.08,13.022,27.028,33]tritriaconta-4(16),5,7(15),8(13),9,11,17,22(27),23,25,28,30,32-tridecaen-24-yl]-trimethylsilane is C=C/C1=N\CC(=C)C2C(CCc3ccc4c(oc5ncccc54)c31)c1ccccc1-c1cc(CC(C)C)c([Si](C)(C)C)c[n+]12.

What is the InChIKey of [17-ethenyl-20-methylidene-25-(2-methylpropyl)-14-oxa-12,18-diaza-22-azoniaheptacyclo[19.12.0.04,16.07,15.08,13.022,27.028,33]tritriaconta-4(16),5,7(15),8(13),9,11,17,22(27),23,25,28,30,32-tridecaen-24-yl]-trimethylsilane?

The InChIKey is LIZKPZSHTLBIHP-ZSJGZSGZSA-N. The full InChI is InChI=1S/C39H42N3OSi/c1-8-33-36-26(16-18-31-32-14-11-19-40-39(32)43-38(31)36)15-17-30-28-12-9-10-13-29(28)34-21-27(20-24(2)3)35(44(5,6)7)23-42(34)37(30)25(4)22-41-33/h8-14,16,18-19,21,23-24,30,37H,1,4,15,17,20,22H2,2-3,5-7H3/q+1/b41-33+.

What are the key properties of [17-ethenyl-20-methylidene-25-(2-methylpropyl)-14-oxa-12,18-diaza-22-azoniaheptacyclo[19.12.0.04,16.07,15.08,13.022,27.028,33]tritriaconta-4(16),5,7(15),8(13),9,11,17,22(27),23,25,28,30,32-tridecaen-24-yl]-trimethylsilane?

[17-ethenyl-20-methylidene-25-(2-methylpropyl)-14-oxa-12,18-diaza-22-azoniaheptacyclo[19.12.0.04,16.07,15.08,13.022,27.028,33]tritriaconta-4(16),5,7(15),8(13),9,11,17,22(27),23,25,28,30,32-tridecaen-24-yl]-trimethylsilane has a molecular weight of 596.87 g/mol, XLogP of 8.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [17-ethenyl-20-methylidene-25-(2-methylpropyl)-14-oxa-12,18-diaza-22-azoniaheptacyclo[19.12.0.04,16.07,15.08,13.022,27.028,33]tritriaconta-4(16),5,7(15),8(13),9,11,17,22(27),23,25,28,30,32-tridecaen-24-yl]-trimethylsilane is sourced from PubChem (CID 174115276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).