[29-ethyl-19-(3-methylbutan-2-yl)-23-methylidene-14-oxa-12-aza-22,26-diazoniaoctacyclo[23.12.0.04,16.07,15.08,13.017,22.026,31.032,37]heptatriaconta-4(16),5,7(15),8(13),9,11,17(22),18,20,26(31),27,29,32,34,36-pentadecaen-28-yl]-trimethylsilane

C44H49N3OSi+2 — CID 174080311

About [29-ethyl-19-(3-methylbutan-2-yl)-23-methylidene-14-oxa-12-aza-22,26-diazoniaoctacyclo[23.12.0.04,16.07,15.08,13.017,22.026,31.032,37]heptatriaconta-4(16),5,7(15),8(13),9,11,17(22),18,20,26(31),27,29,32,34,36-pentadecaen-28-yl]-trimethylsilane

[29-ethyl-19-(3-methylbutan-2-yl)-23-methylidene-14-oxa-12-aza-22,26-diazoniaoctacyclo[23.12.0.04,16.07,15.08,13.017,22.026,31.032,37]heptatriaconta-4(16),5,7(15),8(13),9,11,17(22),18,20,26(31),27,29,32,34,36-pentadecaen-28-yl]-trimethylsilane (PubChem CID 174080311) has the molecular formula C44H49N3OSi+2 and a molecular weight of 663.98 g/mol. Its IUPAC name is [29-ethyl-19-(3-methylbutan-2-yl)-23-methylidene-14-oxa-12-aza-22,26-diazoniaoctacyclo[23.12.0.04,16.07,15.08,13.017,22.026,31.032,37]heptatriaconta-4(16),5,7(15),8(13),9,11,17(22),18,20,26(31),27,29,32,34,36-pentadecaen-28-yl]-trimethylsilane.

Molecular Properties

• Compound Name: [29-ethyl-19-(3-methylbutan-2-yl)-23-methylidene-14-oxa-12-aza-22,26-diazoniaoctacyclo[23.12.0.04,16.07,15.08,13.017,22.026,31.032,37]heptatriaconta-4(16),5,7(15),8(13),9,11,17(22),18,20,26(31),27,29,32,34,36-pentadecaen-28-yl]-trimethylsilane
• PubChem CID: 174080311
• Molecular Formula: C44H49N3OSi+2
• Molecular Weight: 663.98 g/mol
• Exact Mass: 663.36
• IUPAC Name: [29-ethyl-19-(3-methylbutan-2-yl)-23-methylidene-14-oxa-12-aza-22,26-diazoniaoctacyclo[23.12.0.04,16.07,15.08,13.017,22.026,31.032,37]heptatriaconta-4(16),5,7(15),8(13),9,11,17(22),18,20,26(31),27,29,32,34,36-pentadecaen-28-yl]-trimethylsilane
• SMILES: C=C1CC2C(CCc3ccc4c(oc5ncccc54)c3-c3cc(C(C)C(C)C)cc[n+]31)c1ccccc1-c1cc(CC)c([Si](C)(C)C)c[n+]12
• InChI: InChI=1S/C44H49N3OSi/c1-9-30-24-39-34-14-11-10-13-33(34)35-18-16-31-17-19-36-37-15-12-21-45-44(37)48-43(36)42(31)40-25-32(29(5)27(2)3)20-22-46(40)28(4)23-38(35)47(39)26-41(30)49(6,7)8/h10-15,17,19-22,24-27,29,35,38H,4,9,16,18,23H2,1-3,5-8H3/q+2
• InChIKey: BRTFHLDBEQALMF-UHFFFAOYSA-N
• XLogP: 9.90
• TPSA: 33.79 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.98
LogP ≤ 5	9.90
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 [29-ethyl-19-(3-methylbutan-2-yl)-23-methylidene-14-oxa-12-aza-22,26-diazoniaoctacyclo[23.12.0.04,16.07,15.08,13.017,22.026,31.032,37]heptatriaconta-4(16),5,7(15),8(13),9,11,17(22),18,20,26(31),27,29,32,34,36-pentadecaen-28-yl]-trimethylsilane?

The IUPAC name of [29-ethyl-19-(3-methylbutan-2-yl)-23-methylidene-14-oxa-12-aza-22,26-diazoniaoctacyclo[23.12.0.04,16.07,15.08,13.017,22.026,31.032,37]heptatriaconta-4(16),5,7(15),8(13),9,11,17(22),18,20,26(31),27,29,32,34,36-pentadecaen-28-yl]-trimethylsilane (CID 174080311) is [29-ethyl-19-(3-methylbutan-2-yl)-23-methylidene-14-oxa-12-aza-22,26-diazoniaoctacyclo[23.12.0.04,16.07,15.08,13.017,22.026,31.032,37]heptatriaconta-4(16),5,7(15),8(13),9,11,17(22),18,20,26(31),27,29,32,34,36-pentadecaen-28-yl]-trimethylsilane.

What is the SMILES notation for [29-ethyl-19-(3-methylbutan-2-yl)-23-methylidene-14-oxa-12-aza-22,26-diazoniaoctacyclo[23.12.0.04,16.07,15.08,13.017,22.026,31.032,37]heptatriaconta-4(16),5,7(15),8(13),9,11,17(22),18,20,26(31),27,29,32,34,36-pentadecaen-28-yl]-trimethylsilane?

The canonical SMILES for [29-ethyl-19-(3-methylbutan-2-yl)-23-methylidene-14-oxa-12-aza-22,26-diazoniaoctacyclo[23.12.0.04,16.07,15.08,13.017,22.026,31.032,37]heptatriaconta-4(16),5,7(15),8(13),9,11,17(22),18,20,26(31),27,29,32,34,36-pentadecaen-28-yl]-trimethylsilane is C=C1CC2C(CCc3ccc4c(oc5ncccc54)c3-c3cc(C(C)C(C)C)cc[n+]31)c1ccccc1-c1cc(CC)c([Si](C)(C)C)c[n+]12.

What is the InChIKey of [29-ethyl-19-(3-methylbutan-2-yl)-23-methylidene-14-oxa-12-aza-22,26-diazoniaoctacyclo[23.12.0.04,16.07,15.08,13.017,22.026,31.032,37]heptatriaconta-4(16),5,7(15),8(13),9,11,17(22),18,20,26(31),27,29,32,34,36-pentadecaen-28-yl]-trimethylsilane?

The InChIKey is BRTFHLDBEQALMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H49N3OSi/c1-9-30-24-39-34-14-11-10-13-33(34)35-18-16-31-17-19-36-37-15-12-21-45-44(37)48-43(36)42(31)40-25-32(29(5)27(2)3)20-22-46(40)28(4)23-38(35)47(39)26-41(30)49(6,7)8/h10-15,17,19-22,24-27,29,35,38H,4,9,16,18,23H2,1-3,5-8H3/q+2.

What are the key properties of [29-ethyl-19-(3-methylbutan-2-yl)-23-methylidene-14-oxa-12-aza-22,26-diazoniaoctacyclo[23.12.0.04,16.07,15.08,13.017,22.026,31.032,37]heptatriaconta-4(16),5,7(15),8(13),9,11,17(22),18,20,26(31),27,29,32,34,36-pentadecaen-28-yl]-trimethylsilane?

[29-ethyl-19-(3-methylbutan-2-yl)-23-methylidene-14-oxa-12-aza-22,26-diazoniaoctacyclo[23.12.0.04,16.07,15.08,13.017,22.026,31.032,37]heptatriaconta-4(16),5,7(15),8(13),9,11,17(22),18,20,26(31),27,29,32,34,36-pentadecaen-28-yl]-trimethylsilane has a molecular weight of 663.98 g/mol, XLogP of 9.90, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [29-ethyl-19-(3-methylbutan-2-yl)-23-methylidene-14-oxa-12-aza-22,26-diazoniaoctacyclo[23.12.0.04,16.07,15.08,13.017,22.026,31.032,37]heptatriaconta-4(16),5,7(15),8(13),9,11,17(22),18,20,26(31),27,29,32,34,36-pentadecaen-28-yl]-trimethylsilane is sourced from PubChem (CID 174080311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).