[tert-butyl-[(11,11-didodecyl-15,15,18,18-tetramethyl-7-pentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(20),2,9,12,14(19)-pentaenyl)-dimethylsilyl]amino]-trimethylazanium

C57H101N2Si+ — CID 162290516

About [tert-butyl-[(11,11-didodecyl-15,15,18,18-tetramethyl-7-pentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(20),2,9,12,14(19)-pentaenyl)-dimethylsilyl]amino]-trimethylazanium

[tert-butyl-[(11,11-didodecyl-15,15,18,18-tetramethyl-7-pentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(20),2,9,12,14(19)-pentaenyl)-dimethylsilyl]amino]-trimethylazanium (PubChem CID 162290516) has the molecular formula C57H101N2Si+ and a molecular weight of 842.53 g/mol. Its IUPAC name is [tert-butyl-[(11,11-didodecyl-15,15,18,18-tetramethyl-7-pentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(20),2,9,12,14(19)-pentaenyl)-dimethylsilyl]amino]-trimethylazanium.

Molecular Properties

• Compound Name: [tert-butyl-[(11,11-didodecyl-15,15,18,18-tetramethyl-7-pentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(20),2,9,12,14(19)-pentaenyl)-dimethylsilyl]amino]-trimethylazanium
• PubChem CID: 162290516
• Molecular Formula: C57H101N2Si+
• Molecular Weight: 842.53 g/mol
• Exact Mass: 841.77
• IUPAC Name: [tert-butyl-[(11,11-didodecyl-15,15,18,18-tetramethyl-7-pentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(20),2,9,12,14(19)-pentaenyl)-dimethylsilyl]amino]-trimethylazanium
• SMILES: CCCCCCCCCCCCC1(CCCCCCCCCCCC)C2=CC3C(C=C2c2cc4c(cc21)C(C)(C)CCC4(C)C)CCC3[Si](C)(C)N(C(C)(C)C)[N+](C)(C)C
• InChI: InChI=1S/C57H101N2Si/c1-15-17-19-21-23-25-27-29-31-33-37-57(38-34-32-30-28-26-24-22-20-18-16-2)49-42-46-45(35-36-53(46)60(13,14)58(54(3,4)5)59(10,11)12)41-47(49)48-43-51-52(44-50(48)57)56(8,9)40-39-55(51,6)7/h41-46,53H,15-40H2,1-14H3/q+1
• InChIKey: PCBYBJGQXMQCDY-UHFFFAOYSA-N
• XLogP: 17.56
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 25
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.53
LogP ≤ 5	17.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [tert-butyl-[(11,11-didodecyl-15,15,18,18-tetramethyl-7-pentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(20),2,9,12,14(19)-pentaenyl)-dimethylsilyl]amino]-trimethylazanium?

The IUPAC name of [tert-butyl-[(11,11-didodecyl-15,15,18,18-tetramethyl-7-pentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(20),2,9,12,14(19)-pentaenyl)-dimethylsilyl]amino]-trimethylazanium (CID 162290516) is [tert-butyl-[(11,11-didodecyl-15,15,18,18-tetramethyl-7-pentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(20),2,9,12,14(19)-pentaenyl)-dimethylsilyl]amino]-trimethylazanium.

What is the SMILES notation for [tert-butyl-[(11,11-didodecyl-15,15,18,18-tetramethyl-7-pentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(20),2,9,12,14(19)-pentaenyl)-dimethylsilyl]amino]-trimethylazanium?

The canonical SMILES for [tert-butyl-[(11,11-didodecyl-15,15,18,18-tetramethyl-7-pentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(20),2,9,12,14(19)-pentaenyl)-dimethylsilyl]amino]-trimethylazanium is CCCCCCCCCCCCC1(CCCCCCCCCCCC)C2=CC3C(C=C2c2cc4c(cc21)C(C)(C)CCC4(C)C)CCC3[Si](C)(C)N(C(C)(C)C)[N+](C)(C)C.

What is the InChIKey of [tert-butyl-[(11,11-didodecyl-15,15,18,18-tetramethyl-7-pentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(20),2,9,12,14(19)-pentaenyl)-dimethylsilyl]amino]-trimethylazanium?

The InChIKey is PCBYBJGQXMQCDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H101N2Si/c1-15-17-19-21-23-25-27-29-31-33-37-57(38-34-32-30-28-26-24-22-20-18-16-2)49-42-46-45(35-36-53(46)60(13,14)58(54(3,4)5)59(10,11)12)41-47(49)48-43-51-52(44-50(48)57)56(8,9)40-39-55(51,6)7/h41-46,53H,15-40H2,1-14H3/q+1.

What are the key properties of [tert-butyl-[(11,11-didodecyl-15,15,18,18-tetramethyl-7-pentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(20),2,9,12,14(19)-pentaenyl)-dimethylsilyl]amino]-trimethylazanium?

[tert-butyl-[(11,11-didodecyl-15,15,18,18-tetramethyl-7-pentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(20),2,9,12,14(19)-pentaenyl)-dimethylsilyl]amino]-trimethylazanium has a molecular weight of 842.53 g/mol, XLogP of 17.56, 25 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for [tert-butyl-[(11,11-didodecyl-15,15,18,18-tetramethyl-7-pentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(20),2,9,12,14(19)-pentaenyl)-dimethylsilyl]amino]-trimethylazanium is sourced from PubChem (CID 162290516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).