trimethyl-[9'-methyl-2'-(2-methylpropyl)-22-(2-phenylnaphthalen-1-yl)spiro[3-oxa-22-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4,6,8,11,15(23),16,18,20-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]silane

C55H47N3OSi+2 — CID 167355821

About trimethyl-[9'-methyl-2'-(2-methylpropyl)-22-(2-phenylnaphthalen-1-yl)spiro[3-oxa-22-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4,6,8,11,15(23),16,18,20-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]silane

trimethyl-[9'-methyl-2'-(2-methylpropyl)-22-(2-phenylnaphthalen-1-yl)spiro[3-oxa-22-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4,6,8,11,15(23),16,18,20-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]silane (PubChem CID 167355821) has the molecular formula C55H47N3OSi+2 and a molecular weight of 794.09 g/mol. Its IUPAC name is trimethyl-[9'-methyl-2'-(2-methylpropyl)-22-(2-phenylnaphthalen-1-yl)spiro[3-oxa-22-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4,6,8,11,15(23),16,18,20-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]silane.

Molecular Properties

• Compound Name: trimethyl-[9'-methyl-2'-(2-methylpropyl)-22-(2-phenylnaphthalen-1-yl)spiro[3-oxa-22-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4,6,8,11,15(23),16,18,20-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]silane
• PubChem CID: 167355821
• Molecular Formula: C55H47N3OSi+2
• Molecular Weight: 794.09 g/mol
• Exact Mass: 793.35
• IUPAC Name: trimethyl-[9'-methyl-2'-(2-methylpropyl)-22-(2-phenylnaphthalen-1-yl)spiro[3-oxa-22-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4,6,8,11,15(23),16,18,20-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]silane
• SMILES: Cc1ccc2c(c1)-c1cc(CC(C)C)c([Si](C)(C)C)c[n+]1C21c2ccc3c(oc4ccccc43)c2-c2n(-c3c(-c4ccccc4)ccc4ccccc34)c3ccccc3[n+]21
• InChI: InChI=1S/C55H47N3OSi/c1-34(2)30-38-32-48-43-31-35(3)24-28-44(43)55(56(48)33-50(38)60(4,5)6)45-29-27-42-41-20-12-15-23-49(41)59-53(42)51(45)54-57(46-21-13-14-22-47(46)58(54)55)52-39-19-11-10-18-37(39)25-26-40(52)36-16-8-7-9-17-36/h7-29,31-34H,30H2,1-6H3/q+2
• InChIKey: JPWNULVMBQNKPU-UHFFFAOYSA-N
• XLogP: 12.24
• TPSA: 25.83 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.09
LogP ≤ 5	12.24
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 trimethyl-[9'-methyl-2'-(2-methylpropyl)-22-(2-phenylnaphthalen-1-yl)spiro[3-oxa-22-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4,6,8,11,15(23),16,18,20-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]silane?

The IUPAC name of trimethyl-[9'-methyl-2'-(2-methylpropyl)-22-(2-phenylnaphthalen-1-yl)spiro[3-oxa-22-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4,6,8,11,15(23),16,18,20-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]silane (CID 167355821) is trimethyl-[9'-methyl-2'-(2-methylpropyl)-22-(2-phenylnaphthalen-1-yl)spiro[3-oxa-22-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4,6,8,11,15(23),16,18,20-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]silane.

What is the SMILES notation for trimethyl-[9'-methyl-2'-(2-methylpropyl)-22-(2-phenylnaphthalen-1-yl)spiro[3-oxa-22-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4,6,8,11,15(23),16,18,20-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]silane?

The canonical SMILES for trimethyl-[9'-methyl-2'-(2-methylpropyl)-22-(2-phenylnaphthalen-1-yl)spiro[3-oxa-22-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4,6,8,11,15(23),16,18,20-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]silane is Cc1ccc2c(c1)-c1cc(CC(C)C)c([Si](C)(C)C)c[n+]1C21c2ccc3c(oc4ccccc43)c2-c2n(-c3c(-c4ccccc4)ccc4ccccc34)c3ccccc3[n+]21.

What is the InChIKey of trimethyl-[9'-methyl-2'-(2-methylpropyl)-22-(2-phenylnaphthalen-1-yl)spiro[3-oxa-22-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4,6,8,11,15(23),16,18,20-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]silane?

The InChIKey is JPWNULVMBQNKPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H47N3OSi/c1-34(2)30-38-32-48-43-31-35(3)24-28-44(43)55(56(48)33-50(38)60(4,5)6)45-29-27-42-41-20-12-15-23-49(41)59-53(42)51(45)54-57(46-21-13-14-22-47(46)58(54)55)52-39-19-11-10-18-37(39)25-26-40(52)36-16-8-7-9-17-36/h7-29,31-34H,30H2,1-6H3/q+2.

What are the key properties of trimethyl-[9'-methyl-2'-(2-methylpropyl)-22-(2-phenylnaphthalen-1-yl)spiro[3-oxa-22-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4,6,8,11,15(23),16,18,20-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]silane?

trimethyl-[9'-methyl-2'-(2-methylpropyl)-22-(2-phenylnaphthalen-1-yl)spiro[3-oxa-22-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4,6,8,11,15(23),16,18,20-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]silane has a molecular weight of 794.09 g/mol, XLogP of 12.24, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for trimethyl-[9'-methyl-2'-(2-methylpropyl)-22-(2-phenylnaphthalen-1-yl)spiro[3-oxa-22-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4,6,8,11,15(23),16,18,20-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]silane is sourced from PubChem (CID 167355821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).