[2'-(2,2-dimethylpropyl)-8'-methyl-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]-trimethylsilane

C49H49N3OSi+2 — CID 167355481

About [2'-(2,2-dimethylpropyl)-8'-methyl-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]-trimethylsilane

[2'-(2,2-dimethylpropyl)-8'-methyl-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]-trimethylsilane (PubChem CID 167355481) has the molecular formula C49H49N3OSi+2 and a molecular weight of 724.04 g/mol. Its IUPAC name is [2'-(2,2-dimethylpropyl)-8'-methyl-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]-trimethylsilane.

Molecular Properties

• Compound Name: [2'-(2,2-dimethylpropyl)-8'-methyl-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]-trimethylsilane
• PubChem CID: 167355481
• Molecular Formula: C49H49N3OSi+2
• Molecular Weight: 724.04 g/mol
• Exact Mass: 723.36
• IUPAC Name: [2'-(2,2-dimethylpropyl)-8'-methyl-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]-trimethylsilane
• SMILES: Cc1cc(C)c(-n2c3[n+](c4ccccc42)C2(c4cc(C)ccc4-c4cc(CC(C)(C)C)c([Si](C)(C)C)c[n+]42)c2ccc4c(oc5ccccc54)c2-3)c(C)c1
• InChI: InChI=1S/C49H49N3OSi/c1-29-19-20-36-38(25-29)49(50-28-43(54(8,9)10)33(26-41(36)50)27-48(5,6)7)37-22-21-35-34-15-11-14-18-42(34)53-46(35)44(37)47-51(39-16-12-13-17-40(39)52(47)49)45-31(3)23-30(2)24-32(45)4/h11-26,28H,27H2,1-10H3/q+2
• InChIKey: ADBLVLFOVYMEHZ-UHFFFAOYSA-N
• XLogP: 10.73
• TPSA: 25.83 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.04
LogP ≤ 5	10.73
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 [2'-(2,2-dimethylpropyl)-8'-methyl-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]-trimethylsilane?

The IUPAC name of [2'-(2,2-dimethylpropyl)-8'-methyl-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]-trimethylsilane (CID 167355481) is [2'-(2,2-dimethylpropyl)-8'-methyl-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]-trimethylsilane.

What is the SMILES notation for [2'-(2,2-dimethylpropyl)-8'-methyl-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]-trimethylsilane?

The canonical SMILES for [2'-(2,2-dimethylpropyl)-8'-methyl-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]-trimethylsilane is Cc1cc(C)c(-n2c3[n+](c4ccccc42)C2(c4cc(C)ccc4-c4cc(CC(C)(C)C)c([Si](C)(C)C)c[n+]42)c2ccc4c(oc5ccccc54)c2-3)c(C)c1.

What is the InChIKey of [2'-(2,2-dimethylpropyl)-8'-methyl-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]-trimethylsilane?

The InChIKey is ADBLVLFOVYMEHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H49N3OSi/c1-29-19-20-36-38(25-29)49(50-28-43(54(8,9)10)33(26-41(36)50)27-48(5,6)7)37-22-21-35-34-15-11-14-18-42(34)53-46(35)44(37)47-51(39-16-12-13-17-40(39)52(47)49)45-31(3)23-30(2)24-32(45)4/h11-26,28H,27H2,1-10H3/q+2.

What are the key properties of [2'-(2,2-dimethylpropyl)-8'-methyl-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]-trimethylsilane?

[2'-(2,2-dimethylpropyl)-8'-methyl-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]-trimethylsilane has a molecular weight of 724.04 g/mol, XLogP of 10.73, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [2'-(2,2-dimethylpropyl)-8'-methyl-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]-trimethylsilane is sourced from PubChem (CID 167355481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).