2-[[5-[1-azido-6-(2-ethyl-1,3-dioxolan-2-yl)hexyl]-2-naphthalen-2-ylimidazol-1-yl]methoxy]ethyl-trimethylsilane

C30H43N5O3Si — CID 86627960

IUPAC2-[[5-[1-azido-6-(2-ethyl-1,3-dioxolan-2-yl)hexyl]-2-naphthalen-2-ylimidazol-1-yl]methoxy]ethyl-trimethylsilane
SMILESCCC1(CCCCCC(N=[N+]=[N-])c2cnc(-c3ccc4ccccc4c3)n2COCC[Si](C)(C)C)OCCO1
InChIInChI=1S/C30H43N5O3Si/c1-5-30(37-17-18-38-30)16-10-6-7-13-27(33-34-31)28-22-32-29(35(28)23-36-19-20-39(2,3)4)26-15-14-24-11-8-9-12-25(24)21-26/h8-9,11-12,14-15,21-22,27H,5-7,10,13,16-20,23H2,1-4H3
InChIKeyBIJPYSOCXOSYBK-UHFFFAOYSA-N
MW549.79 g/mol
LogP8.47
Rot. Bonds15

About 2-[[5-[1-azido-6-(2-ethyl-1,3-dioxolan-2-yl)hexyl]-2-naphthalen-2-ylimidazol-1-yl]methoxy]ethyl-trimethylsilane

2-[[5-[1-azido-6-(2-ethyl-1,3-dioxolan-2-yl)hexyl]-2-naphthalen-2-ylimidazol-1-yl]methoxy]ethyl-trimethylsilane (PubChem CID 86627960) has the molecular formula C30H43N5O3Si and a molecular weight of 549.79 g/mol. Its IUPAC name is 2-[[5-[1-azido-6-(2-ethyl-1,3-dioxolan-2-yl)hexyl]-2-naphthalen-2-ylimidazol-1-yl]methoxy]ethyl-trimethylsilane.

Molecular Properties

Compound Name2-[[5-[1-azido-6-(2-ethyl-1,3-dioxolan-2-yl)hexyl]-2-naphthalen-2-ylimidazol-1-yl]methoxy]ethyl-trimethylsilane
PubChem CID86627960
Molecular FormulaC30H43N5O3Si
Molecular Weight549.79 g/mol
Exact Mass549.31
IUPAC Name2-[[5-[1-azido-6-(2-ethyl-1,3-dioxolan-2-yl)hexyl]-2-naphthalen-2-ylimidazol-1-yl]methoxy]ethyl-trimethylsilane
SMILESCCC1(CCCCCC(N=[N+]=[N-])c2cnc(-c3ccc4ccccc4c3)n2COCC[Si](C)(C)C)OCCO1
InChIInChI=1S/C30H43N5O3Si/c1-5-30(37-17-18-38-30)16-10-6-7-13-27(33-34-31)28-22-32-29(35(28)23-36-19-20-39(2,3)4)26-15-14-24-11-8-9-12-25(24)21-26/h8-9,11-12,14-15,21-22,27H,5-7,10,13,16-20,23H2,1-4H3
InChIKeyBIJPYSOCXOSYBK-UHFFFAOYSA-N
XLogP8.47
TPSA94.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.79
LogP ≤ 58.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[1-azido-6-(2-ethyl-1,3-dioxolan-2-yl)hexyl]-2-naphthalen-2-ylimidazol-1-yl]methoxy]ethyl-trimethylsilane?
The IUPAC name of 2-[[5-[1-azido-6-(2-ethyl-1,3-dioxolan-2-yl)hexyl]-2-naphthalen-2-ylimidazol-1-yl]methoxy]ethyl-trimethylsilane (CID 86627960) is 2-[[5-[1-azido-6-(2-ethyl-1,3-dioxolan-2-yl)hexyl]-2-naphthalen-2-ylimidazol-1-yl]methoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[[5-[1-azido-6-(2-ethyl-1,3-dioxolan-2-yl)hexyl]-2-naphthalen-2-ylimidazol-1-yl]methoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[[5-[1-azido-6-(2-ethyl-1,3-dioxolan-2-yl)hexyl]-2-naphthalen-2-ylimidazol-1-yl]methoxy]ethyl-trimethylsilane is CCC1(CCCCCC(N=[N+]=[N-])c2cnc(-c3ccc4ccccc4c3)n2COCC[Si](C)(C)C)OCCO1.
What is the InChIKey of 2-[[5-[1-azido-6-(2-ethyl-1,3-dioxolan-2-yl)hexyl]-2-naphthalen-2-ylimidazol-1-yl]methoxy]ethyl-trimethylsilane?
The InChIKey is BIJPYSOCXOSYBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N5O3Si/c1-5-30(37-17-18-38-30)16-10-6-7-13-27(33-34-31)28-22-32-29(35(28)23-36-19-20-39(2,3)4)26-15-14-24-11-8-9-12-25(24)21-26/h8-9,11-12,14-15,21-22,27H,5-7,10,13,16-20,23H2,1-4H3.
What are the key properties of 2-[[5-[1-azido-6-(2-ethyl-1,3-dioxolan-2-yl)hexyl]-2-naphthalen-2-ylimidazol-1-yl]methoxy]ethyl-trimethylsilane?
2-[[5-[1-azido-6-(2-ethyl-1,3-dioxolan-2-yl)hexyl]-2-naphthalen-2-ylimidazol-1-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 549.79 g/mol, XLogP of 8.47, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[1-azido-6-(2-ethyl-1,3-dioxolan-2-yl)hexyl]-2-naphthalen-2-ylimidazol-1-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 86627960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).