[8-[(4-bromophenyl)methyl]-1,4-dioxa-8-azoniaspiro[4.5]decan-8-yl]methyl-trimethylsilane

C18H29BrNO2Si+ — CID 166448962

IUPAC[8-[(4-bromophenyl)methyl]-1,4-dioxa-8-azoniaspiro[4.5]decan-8-yl]methyl-trimethylsilane
SMILESC[Si](C)(C)C[N+]1(Cc2ccc(Br)cc2)CCC2(CC1)OCCO2
InChIInChI=1S/C18H29BrNO2Si/c1-23(2,3)15-20(14-16-4-6-17(19)7-5-16)10-8-18(9-11-20)21-12-13-22-18/h4-7H,8-15H2,1-3H3/q+1
InChIKeyVTVPQAOIZVQKHF-UHFFFAOYSA-N
MW399.43 g/mol
LogP4.18
Rot. Bonds4

About [8-[(4-bromophenyl)methyl]-1,4-dioxa-8-azoniaspiro[4.5]decan-8-yl]methyl-trimethylsilane

[8-[(4-bromophenyl)methyl]-1,4-dioxa-8-azoniaspiro[4.5]decan-8-yl]methyl-trimethylsilane (PubChem CID 166448962) has the molecular formula C18H29BrNO2Si+ and a molecular weight of 399.43 g/mol. Its IUPAC name is [8-[(4-bromophenyl)methyl]-1,4-dioxa-8-azoniaspiro[4.5]decan-8-yl]methyl-trimethylsilane.

Molecular Properties

Compound Name[8-[(4-bromophenyl)methyl]-1,4-dioxa-8-azoniaspiro[4.5]decan-8-yl]methyl-trimethylsilane
PubChem CID166448962
Molecular FormulaC18H29BrNO2Si+
Molecular Weight399.43 g/mol
Exact Mass398.11
IUPAC Name[8-[(4-bromophenyl)methyl]-1,4-dioxa-8-azoniaspiro[4.5]decan-8-yl]methyl-trimethylsilane
SMILESC[Si](C)(C)C[N+]1(Cc2ccc(Br)cc2)CCC2(CC1)OCCO2
InChIInChI=1S/C18H29BrNO2Si/c1-23(2,3)15-20(14-16-4-6-17(19)7-5-16)10-8-18(9-11-20)21-12-13-22-18/h4-7H,8-15H2,1-3H3/q+1
InChIKeyVTVPQAOIZVQKHF-UHFFFAOYSA-N
XLogP4.18
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [8-[(4-bromophenyl)methyl]-1,4-dioxa-8-azoniaspiro[4.5]decan-8-yl]methyl-trimethylsilane?
The IUPAC name of [8-[(4-bromophenyl)methyl]-1,4-dioxa-8-azoniaspiro[4.5]decan-8-yl]methyl-trimethylsilane (CID 166448962) is [8-[(4-bromophenyl)methyl]-1,4-dioxa-8-azoniaspiro[4.5]decan-8-yl]methyl-trimethylsilane.
What is the SMILES notation for [8-[(4-bromophenyl)methyl]-1,4-dioxa-8-azoniaspiro[4.5]decan-8-yl]methyl-trimethylsilane?
The canonical SMILES for [8-[(4-bromophenyl)methyl]-1,4-dioxa-8-azoniaspiro[4.5]decan-8-yl]methyl-trimethylsilane is C[Si](C)(C)C[N+]1(Cc2ccc(Br)cc2)CCC2(CC1)OCCO2.
What is the InChIKey of [8-[(4-bromophenyl)methyl]-1,4-dioxa-8-azoniaspiro[4.5]decan-8-yl]methyl-trimethylsilane?
The InChIKey is VTVPQAOIZVQKHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29BrNO2Si/c1-23(2,3)15-20(14-16-4-6-17(19)7-5-16)10-8-18(9-11-20)21-12-13-22-18/h4-7H,8-15H2,1-3H3/q+1.
What are the key properties of [8-[(4-bromophenyl)methyl]-1,4-dioxa-8-azoniaspiro[4.5]decan-8-yl]methyl-trimethylsilane?
[8-[(4-bromophenyl)methyl]-1,4-dioxa-8-azoniaspiro[4.5]decan-8-yl]methyl-trimethylsilane has a molecular weight of 399.43 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[(4-bromophenyl)methyl]-1,4-dioxa-8-azoniaspiro[4.5]decan-8-yl]methyl-trimethylsilane is sourced from PubChem (CID 166448962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).