trimethyl-[2-[[5-[(1R,8R)-16-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaen-16-yl]pyrazol-1-yl]methoxy]ethyl]silane perchlorate

C33H46ClN5O6Si2 — CID 10259174

IUPACtrimethyl-[2-[[5-[(1R,8R)-16-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaen-16-yl]pyrazol-1-yl]methoxy]ethyl]silane perchlorate
SMILESC[Si](C)(C)CCOCn1nccc1C1(c2ccnn2COCC[Si](C)(C)C)C[C@@H]2c3ccccc3[C@H]1c1cccc[n+]12.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C33H46N5O2Si2.ClHO4/c1-41(2,3)21-19-39-24-37-30(14-16-34-37)33(31-15-17-35-38(31)25-40-20-22-42(4,5)6)23-29-26-11-7-8-12-27(26)32(33)28-13-9-10-18-36(28)29;2-1(3,4)5/h7-18,29,32H,19-25H2,1-6H3;(H,2,3,4,5)/q+1;/p-1/t29-,32+;/m1./s1
InChIKeyLBKBXYJHYBGRNL-UASCUTSKSA-M
MW700.38 g/mol
LogP1.66
Rot. Bonds12

About trimethyl-[2-[[5-[(1R,8R)-16-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaen-16-yl]pyrazol-1-yl]methoxy]ethyl]silane perchlorate

trimethyl-[2-[[5-[(1R,8R)-16-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaen-16-yl]pyrazol-1-yl]methoxy]ethyl]silane perchlorate (PubChem CID 10259174) has the molecular formula C33H46ClN5O6Si2 and a molecular weight of 700.38 g/mol. Its IUPAC name is trimethyl-[2-[[5-[(1R,8R)-16-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaen-16-yl]pyrazol-1-yl]methoxy]ethyl]silane perchlorate.

Molecular Properties

Compound Nametrimethyl-[2-[[5-[(1R,8R)-16-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaen-16-yl]pyrazol-1-yl]methoxy]ethyl]silane perchlorate
PubChem CID10259174
Molecular FormulaC33H46ClN5O6Si2
Molecular Weight700.38 g/mol
Exact Mass699.27
IUPAC Nametrimethyl-[2-[[5-[(1R,8R)-16-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaen-16-yl]pyrazol-1-yl]methoxy]ethyl]silane perchlorate
SMILESC[Si](C)(C)CCOCn1nccc1C1(c2ccnn2COCC[Si](C)(C)C)C[C@@H]2c3ccccc3[C@H]1c1cccc[n+]12.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C33H46N5O2Si2.ClHO4/c1-41(2,3)21-19-39-24-37-30(14-16-34-37)33(31-15-17-35-38(31)25-40-20-22-42(4,5)6)23-29-26-11-7-8-12-27(26)32(33)28-13-9-10-18-36(28)29;2-1(3,4)5/h7-18,29,32H,19-25H2,1-6H3;(H,2,3,4,5)/q+1;/p-1/t29-,32+;/m1./s1
InChIKeyLBKBXYJHYBGRNL-UASCUTSKSA-M
XLogP1.66
TPSA150.22 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500700.38
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trimethyl-[2-[[5-[(1R,8R)-16-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaen-16-yl]pyrazol-1-yl]methoxy]ethyl]silane perchlorate?
The IUPAC name of trimethyl-[2-[[5-[(1R,8R)-16-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaen-16-yl]pyrazol-1-yl]methoxy]ethyl]silane perchlorate (CID 10259174) is trimethyl-[2-[[5-[(1R,8R)-16-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaen-16-yl]pyrazol-1-yl]methoxy]ethyl]silane perchlorate.
What is the SMILES notation for trimethyl-[2-[[5-[(1R,8R)-16-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaen-16-yl]pyrazol-1-yl]methoxy]ethyl]silane perchlorate?
The canonical SMILES for trimethyl-[2-[[5-[(1R,8R)-16-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaen-16-yl]pyrazol-1-yl]methoxy]ethyl]silane perchlorate is C[Si](C)(C)CCOCn1nccc1C1(c2ccnn2COCC[Si](C)(C)C)C[C@@H]2c3ccccc3[C@H]1c1cccc[n+]12.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of trimethyl-[2-[[5-[(1R,8R)-16-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaen-16-yl]pyrazol-1-yl]methoxy]ethyl]silane perchlorate?
The InChIKey is LBKBXYJHYBGRNL-UASCUTSKSA-M. The full InChI is InChI=1S/C33H46N5O2Si2.ClHO4/c1-41(2,3)21-19-39-24-37-30(14-16-34-37)33(31-15-17-35-38(31)25-40-20-22-42(4,5)6)23-29-26-11-7-8-12-27(26)32(33)28-13-9-10-18-36(28)29;2-1(3,4)5/h7-18,29,32H,19-25H2,1-6H3;(H,2,3,4,5)/q+1;/p-1/t29-,32+;/m1./s1.
What are the key properties of trimethyl-[2-[[5-[(1R,8R)-16-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaen-16-yl]pyrazol-1-yl]methoxy]ethyl]silane perchlorate?
trimethyl-[2-[[5-[(1R,8R)-16-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaen-16-yl]pyrazol-1-yl]methoxy]ethyl]silane perchlorate has a molecular weight of 700.38 g/mol, XLogP of 1.66, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-[[5-[(1R,8R)-16-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaen-16-yl]pyrazol-1-yl]methoxy]ethyl]silane perchlorate is sourced from PubChem (CID 10259174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).