N-[1-[1-[5-(cyclopentylmethyl)-17-methyl-21-methylidene-19-(2-methylprop-1-enyl)-4-trimethylsilyl-20-aza-2-azoniatetracyclo[12.7.0.02,7.08,13]henicosa-2(7),3,5,8,10,12,17,19-octaen-18-yl]ethenoxy]ethenyl]methanimine

C39H50N3OSi+ — CID 174073987

About N-[1-[1-[5-(cyclopentylmethyl)-17-methyl-21-methylidene-19-(2-methylprop-1-enyl)-4-trimethylsilyl-20-aza-2-azoniatetracyclo[12.7.0.02,7.08,13]henicosa-2(7),3,5,8,10,12,17,19-octaen-18-yl]ethenoxy]ethenyl]methanimine

N-[1-[1-[5-(cyclopentylmethyl)-17-methyl-21-methylidene-19-(2-methylprop-1-enyl)-4-trimethylsilyl-20-aza-2-azoniatetracyclo[12.7.0.02,7.08,13]henicosa-2(7),3,5,8,10,12,17,19-octaen-18-yl]ethenoxy]ethenyl]methanimine (PubChem CID 174073987) has the molecular formula C39H50N3OSi+ and a molecular weight of 604.94 g/mol. Its IUPAC name is N-[1-[1-[5-(cyclopentylmethyl)-17-methyl-21-methylidene-19-(2-methylprop-1-enyl)-4-trimethylsilyl-20-aza-2-azoniatetracyclo[12.7.0.02,7.08,13]henicosa-2(7),3,5,8,10,12,17,19-octaen-18-yl]ethenoxy]ethenyl]methanimine.

Molecular Properties

• Compound Name: N-[1-[1-[5-(cyclopentylmethyl)-17-methyl-21-methylidene-19-(2-methylprop-1-enyl)-4-trimethylsilyl-20-aza-2-azoniatetracyclo[12.7.0.02,7.08,13]henicosa-2(7),3,5,8,10,12,17,19-octaen-18-yl]ethenoxy]ethenyl]methanimine
• PubChem CID: 174073987
• Molecular Formula: C39H50N3OSi+
• Molecular Weight: 604.94 g/mol
• Exact Mass: 604.37
• IUPAC Name: N-[1-[1-[5-(cyclopentylmethyl)-17-methyl-21-methylidene-19-(2-methylprop-1-enyl)-4-trimethylsilyl-20-aza-2-azoniatetracyclo[12.7.0.02,7.08,13]henicosa-2(7),3,5,8,10,12,17,19-octaen-18-yl]ethenoxy]ethenyl]methanimine
• SMILES: C=NC(=C)OC(=C)C1=C(C)CCC2c3ccccc3-c3cc(CC4CCCC4)c([Si](C)(C)C)c[n+]3C2C(=C)/N=C\1C=C(C)C
• InChI: InChI=1S/C39H50N3OSi/c1-25(2)21-35-38(28(5)43-29(6)40-7)26(3)19-20-34-32-17-13-14-18-33(32)36-23-31(22-30-15-11-12-16-30)37(44(8,9)10)24-42(36)39(34)27(4)41-35/h13-14,17-18,21,23-24,30,34,39H,4-7,11-12,15-16,19-20,22H2,1-3,8-10H3/q+1/b38-26?,41-35-
• InChIKey: JSVHWABVZMBMKD-IZZAXHBLSA-N
• XLogP: 9.29
• TPSA: 37.83 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.94
LogP ≤ 5	9.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-[5-(cyclopentylmethyl)-17-methyl-21-methylidene-19-(2-methylprop-1-enyl)-4-trimethylsilyl-20-aza-2-azoniatetracyclo[12.7.0.02,7.08,13]henicosa-2(7),3,5,8,10,12,17,19-octaen-18-yl]ethenoxy]ethenyl]methanimine?

The IUPAC name of N-[1-[1-[5-(cyclopentylmethyl)-17-methyl-21-methylidene-19-(2-methylprop-1-enyl)-4-trimethylsilyl-20-aza-2-azoniatetracyclo[12.7.0.02,7.08,13]henicosa-2(7),3,5,8,10,12,17,19-octaen-18-yl]ethenoxy]ethenyl]methanimine (CID 174073987) is N-[1-[1-[5-(cyclopentylmethyl)-17-methyl-21-methylidene-19-(2-methylprop-1-enyl)-4-trimethylsilyl-20-aza-2-azoniatetracyclo[12.7.0.02,7.08,13]henicosa-2(7),3,5,8,10,12,17,19-octaen-18-yl]ethenoxy]ethenyl]methanimine.

What is the SMILES notation for N-[1-[1-[5-(cyclopentylmethyl)-17-methyl-21-methylidene-19-(2-methylprop-1-enyl)-4-trimethylsilyl-20-aza-2-azoniatetracyclo[12.7.0.02,7.08,13]henicosa-2(7),3,5,8,10,12,17,19-octaen-18-yl]ethenoxy]ethenyl]methanimine?

The canonical SMILES for N-[1-[1-[5-(cyclopentylmethyl)-17-methyl-21-methylidene-19-(2-methylprop-1-enyl)-4-trimethylsilyl-20-aza-2-azoniatetracyclo[12.7.0.02,7.08,13]henicosa-2(7),3,5,8,10,12,17,19-octaen-18-yl]ethenoxy]ethenyl]methanimine is C=NC(=C)OC(=C)C1=C(C)CCC2c3ccccc3-c3cc(CC4CCCC4)c([Si](C)(C)C)c[n+]3C2C(=C)/N=C\1C=C(C)C.

What is the InChIKey of N-[1-[1-[5-(cyclopentylmethyl)-17-methyl-21-methylidene-19-(2-methylprop-1-enyl)-4-trimethylsilyl-20-aza-2-azoniatetracyclo[12.7.0.02,7.08,13]henicosa-2(7),3,5,8,10,12,17,19-octaen-18-yl]ethenoxy]ethenyl]methanimine?

The InChIKey is JSVHWABVZMBMKD-IZZAXHBLSA-N. The full InChI is InChI=1S/C39H50N3OSi/c1-25(2)21-35-38(28(5)43-29(6)40-7)26(3)19-20-34-32-17-13-14-18-33(32)36-23-31(22-30-15-11-12-16-30)37(44(8,9)10)24-42(36)39(34)27(4)41-35/h13-14,17-18,21,23-24,30,34,39H,4-7,11-12,15-16,19-20,22H2,1-3,8-10H3/q+1/b38-26?,41-35-.

What are the key properties of N-[1-[1-[5-(cyclopentylmethyl)-17-methyl-21-methylidene-19-(2-methylprop-1-enyl)-4-trimethylsilyl-20-aza-2-azoniatetracyclo[12.7.0.02,7.08,13]henicosa-2(7),3,5,8,10,12,17,19-octaen-18-yl]ethenoxy]ethenyl]methanimine?

N-[1-[1-[5-(cyclopentylmethyl)-17-methyl-21-methylidene-19-(2-methylprop-1-enyl)-4-trimethylsilyl-20-aza-2-azoniatetracyclo[12.7.0.02,7.08,13]henicosa-2(7),3,5,8,10,12,17,19-octaen-18-yl]ethenoxy]ethenyl]methanimine has a molecular weight of 604.94 g/mol, XLogP of 9.29, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[1-[5-(cyclopentylmethyl)-17-methyl-21-methylidene-19-(2-methylprop-1-enyl)-4-trimethylsilyl-20-aza-2-azoniatetracyclo[12.7.0.02,7.08,13]henicosa-2(7),3,5,8,10,12,17,19-octaen-18-yl]ethenoxy]ethenyl]methanimine is sourced from PubChem (CID 174073987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).