(17-ethenyl-11-methyl-19-methylidene-25-naphthalen-1-yl-18-propyl-14-oxa-12-aza-18,22-diazoniaheptacyclo[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

C49H49N3OSi+2 — CID 174115633

About (17-ethenyl-11-methyl-19-methylidene-25-naphthalen-1-yl-18-propyl-14-oxa-12-aza-18,22-diazoniaheptacyclo[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-11-methyl-19-methylidene-25-naphthalen-1-yl-18-propyl-14-oxa-12-aza-18,22-diazoniaheptacyclo[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 174115633) has the molecular formula C49H49N3OSi+2 and a molecular weight of 724.04 g/mol. Its IUPAC name is (17-ethenyl-11-methyl-19-methylidene-25-naphthalen-1-yl-18-propyl-14-oxa-12-aza-18,22-diazoniaheptacyclo[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-11-methyl-19-methylidene-25-naphthalen-1-yl-18-propyl-14-oxa-12-aza-18,22-diazoniaheptacyclo[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: 174115633
• Molecular Formula: C49H49N3OSi+2
• Molecular Weight: 724.04 g/mol
• Exact Mass: 723.36
• IUPAC Name: (17-ethenyl-11-methyl-19-methylidene-25-naphthalen-1-yl-18-propyl-14-oxa-12-aza-18,22-diazoniaheptacyclo[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+](\CCC)C(=C)CC2C(CCc3ccc4c(oc5nc(C)ccc54)c31)c1ccccc1-c1cc(-c3cccc4ccccc34)c([Si](C)(C)C)c[n+]12
• InChI: InChI=1S/C49H49N3OSi/c1-8-27-51-32(4)28-44-39(25-22-34-23-26-40-41-24-21-31(3)50-49(41)53-48(40)47(34)43(51)9-2)37-18-12-13-19-38(37)45-29-42(46(30-52(44)45)54(5,6)7)36-20-14-16-33-15-10-11-17-35(33)36/h9-21,23-24,26,29-30,39,44H,2,4,8,22,25,27-28H2,1,3,5-7H3/q+2/b51-43-
• InChIKey: UGCNHFCARVZKIY-QHTNNWRJSA-N
• XLogP: 11.20
• TPSA: 32.92 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.04
LogP ≤ 5	11.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (17-ethenyl-11-methyl-19-methylidene-25-naphthalen-1-yl-18-propyl-14-oxa-12-aza-18,22-diazoniaheptacyclo[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-11-methyl-19-methylidene-25-naphthalen-1-yl-18-propyl-14-oxa-12-aza-18,22-diazoniaheptacyclo[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 174115633) is (17-ethenyl-11-methyl-19-methylidene-25-naphthalen-1-yl-18-propyl-14-oxa-12-aza-18,22-diazoniaheptacyclo[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-11-methyl-19-methylidene-25-naphthalen-1-yl-18-propyl-14-oxa-12-aza-18,22-diazoniaheptacyclo[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-11-methyl-19-methylidene-25-naphthalen-1-yl-18-propyl-14-oxa-12-aza-18,22-diazoniaheptacyclo[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+](\CCC)C(=C)CC2C(CCc3ccc4c(oc5nc(C)ccc54)c31)c1ccccc1-c1cc(-c3cccc4ccccc34)c([Si](C)(C)C)c[n+]12.

What is the InChIKey of (17-ethenyl-11-methyl-19-methylidene-25-naphthalen-1-yl-18-propyl-14-oxa-12-aza-18,22-diazoniaheptacyclo[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 UGCNHFCARVZKIY-QHTNNWRJSA-N. The full InChI is InChI=1S/C49H49N3OSi/c1-8-27-51-32(4)28-44-39(25-22-34-23-26-40-41-24-21-31(3)50-49(41)53-48(40)47(34)43(51)9-2)37-18-12-13-19-38(37)45-29-42(46(30-52(44)45)54(5,6)7)36-20-14-16-33-15-10-11-17-35(33)36/h9-21,23-24,26,29-30,39,44H,2,4,8,22,25,27-28H2,1,3,5-7H3/q+2/b51-43-.

What are the key properties of (17-ethenyl-11-methyl-19-methylidene-25-naphthalen-1-yl-18-propyl-14-oxa-12-aza-18,22-diazoniaheptacyclo[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-11-methyl-19-methylidene-25-naphthalen-1-yl-18-propyl-14-oxa-12-aza-18,22-diazoniaheptacyclo[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 724.04 g/mol, XLogP of 11.20, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (17-ethenyl-11-methyl-19-methylidene-25-naphthalen-1-yl-18-propyl-14-oxa-12-aza-18,22-diazoniaheptacyclo[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 174115633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).