benzyl-[2-[benzyl(dimethyl)azaniumyl]ethyl]-methyl-(3-trimethoxysilylpropyl)azanium

C25H42N2O3Si+2 — CID 164781657

IUPACbenzyl-[2-[benzyl(dimethyl)azaniumyl]ethyl]-methyl-(3-trimethoxysilylpropyl)azanium
SMILESCO[Si](CCC[N+](C)(CC[N+](C)(C)Cc1ccccc1)Cc1ccccc1)(OC)OC
InChIInChI=1S/C25H42N2O3Si/c1-26(2,22-24-14-9-7-10-15-24)19-20-27(3,23-25-16-11-8-12-17-25)18-13-21-31(28-4,29-5)30-6/h7-12,14-17H,13,18-23H2,1-6H3/q+2
InChIKeyXHMJYRDDYVBWND-UHFFFAOYSA-N
MW446.71 g/mol
LogP4.18
Rot. Bonds14

About benzyl-[2-[benzyl(dimethyl)azaniumyl]ethyl]-methyl-(3-trimethoxysilylpropyl)azanium

benzyl-[2-[benzyl(dimethyl)azaniumyl]ethyl]-methyl-(3-trimethoxysilylpropyl)azanium (PubChem CID 164781657) has the molecular formula C25H42N2O3Si+2 and a molecular weight of 446.71 g/mol. Its IUPAC name is benzyl-[2-[benzyl(dimethyl)azaniumyl]ethyl]-methyl-(3-trimethoxysilylpropyl)azanium.

Molecular Properties

Compound Namebenzyl-[2-[benzyl(dimethyl)azaniumyl]ethyl]-methyl-(3-trimethoxysilylpropyl)azanium
PubChem CID164781657
Molecular FormulaC25H42N2O3Si+2
Molecular Weight446.71 g/mol
Exact Mass446.30
IUPAC Namebenzyl-[2-[benzyl(dimethyl)azaniumyl]ethyl]-methyl-(3-trimethoxysilylpropyl)azanium
SMILESCO[Si](CCC[N+](C)(CC[N+](C)(C)Cc1ccccc1)Cc1ccccc1)(OC)OC
InChIInChI=1S/C25H42N2O3Si/c1-26(2,22-24-14-9-7-10-15-24)19-20-27(3,23-25-16-11-8-12-17-25)18-13-21-31(28-4,29-5)30-6/h7-12,14-17H,13,18-23H2,1-6H3/q+2
InChIKeyXHMJYRDDYVBWND-UHFFFAOYSA-N
XLogP4.18
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.71
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 benzyl-[2-[benzyl(dimethyl)azaniumyl]ethyl]-methyl-(3-trimethoxysilylpropyl)azanium?
The IUPAC name of benzyl-[2-[benzyl(dimethyl)azaniumyl]ethyl]-methyl-(3-trimethoxysilylpropyl)azanium (CID 164781657) is benzyl-[2-[benzyl(dimethyl)azaniumyl]ethyl]-methyl-(3-trimethoxysilylpropyl)azanium.
What is the SMILES notation for benzyl-[2-[benzyl(dimethyl)azaniumyl]ethyl]-methyl-(3-trimethoxysilylpropyl)azanium?
The canonical SMILES for benzyl-[2-[benzyl(dimethyl)azaniumyl]ethyl]-methyl-(3-trimethoxysilylpropyl)azanium is CO[Si](CCC[N+](C)(CC[N+](C)(C)Cc1ccccc1)Cc1ccccc1)(OC)OC.
What is the InChIKey of benzyl-[2-[benzyl(dimethyl)azaniumyl]ethyl]-methyl-(3-trimethoxysilylpropyl)azanium?
The InChIKey is XHMJYRDDYVBWND-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42N2O3Si/c1-26(2,22-24-14-9-7-10-15-24)19-20-27(3,23-25-16-11-8-12-17-25)18-13-21-31(28-4,29-5)30-6/h7-12,14-17H,13,18-23H2,1-6H3/q+2.
What are the key properties of benzyl-[2-[benzyl(dimethyl)azaniumyl]ethyl]-methyl-(3-trimethoxysilylpropyl)azanium?
benzyl-[2-[benzyl(dimethyl)azaniumyl]ethyl]-methyl-(3-trimethoxysilylpropyl)azanium has a molecular weight of 446.71 g/mol, XLogP of 4.18, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[2-[benzyl(dimethyl)azaniumyl]ethyl]-methyl-(3-trimethoxysilylpropyl)azanium is sourced from PubChem (CID 164781657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).