trimethyl-[9'-methyl-2'-(2-methylpropyl)-22-(2,4,6-trimethylphenyl)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

C48H47N3OSi+2 — CID 167355663

About trimethyl-[9'-methyl-2'-(2-methylpropyl)-22-(2,4,6-trimethylphenyl)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-(2,4,6-trimethylphenyl)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 167355663) has the molecular formula C48H47N3OSi+2 and a molecular weight of 710.01 g/mol. Its IUPAC name is trimethyl-[9'-methyl-2'-(2-methylpropyl)-22-(2,4,6-trimethylphenyl)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-(2,4,6-trimethylphenyl)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: 167355663
• Molecular Formula: C48H47N3OSi+2
• Molecular Weight: 710.01 g/mol
• Exact Mass: 709.35
• IUPAC Name: trimethyl-[9'-methyl-2'-(2-methylpropyl)-22-(2,4,6-trimethylphenyl)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: Cc1cc(C)c(-n2c3[n+](c4ccccc42)C2(c4ccc(C)cc4-c4cc(CC(C)C)c([Si](C)(C)C)c[n+]42)c2ccc4c(oc5ccccc54)c2-3)c(C)c1
• InChI: InChI=1S/C48H47N3OSi/c1-28(2)22-33-26-41-36-25-29(3)18-20-37(36)48(49(41)27-43(33)53(7,8)9)38-21-19-35-34-14-10-13-17-42(34)52-46(35)44(38)47-50(39-15-11-12-16-40(39)51(47)48)45-31(5)23-30(4)24-32(45)6/h10-21,23-28H,22H2,1-9H3/q+2
• InChIKey: YUVDXAYRMPBMRH-UHFFFAOYSA-N
• XLogP: 10.34
• TPSA: 25.83 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.01
LogP ≤ 5	10.34
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-(2,4,6-trimethylphenyl)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-(2,4,6-trimethylphenyl)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 167355663) is trimethyl-[9'-methyl-2'-(2-methylpropyl)-22-(2,4,6-trimethylphenyl)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-(2,4,6-trimethylphenyl)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-(2,4,6-trimethylphenyl)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 Cc1cc(C)c(-n2c3[n+](c4ccccc42)C2(c4ccc(C)cc4-c4cc(CC(C)C)c([Si](C)(C)C)c[n+]42)c2ccc4c(oc5ccccc54)c2-3)c(C)c1.

What is the InChIKey of trimethyl-[9'-methyl-2'-(2-methylpropyl)-22-(2,4,6-trimethylphenyl)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 YUVDXAYRMPBMRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H47N3OSi/c1-28(2)22-33-26-41-36-25-29(3)18-20-37(36)48(49(41)27-43(33)53(7,8)9)38-21-19-35-34-14-10-13-17-42(34)52-46(35)44(38)47-50(39-15-11-12-16-40(39)51(47)48)45-31(5)23-30(4)24-32(45)6/h10-21,23-28H,22H2,1-9H3/q+2.

What are the key properties of trimethyl-[9'-methyl-2'-(2-methylpropyl)-22-(2,4,6-trimethylphenyl)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-(2,4,6-trimethylphenyl)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 710.01 g/mol, XLogP of 10.34, 4 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-(2,4,6-trimethylphenyl)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 167355663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).