4,4-dimethyl-1,4-azasilepan-1-ium chloride

C7H18ClNSi — CID 139116583

IUPAC4,4-dimethyl-1,4-azasilepan-1-ium chloride
SMILESC[Si]1(C)CCC[NH2+]CC1.[Cl-]
InChIInChI=1S/C7H17NSi.ClH/c1-9(2)6-3-4-8-5-7-9;/h8H,3-7H2,1-2H3;1H
InChIKeyZAXRMKBMFYIHJB-UHFFFAOYSA-N
MW179.77 g/mol
LogP-2.33
Rot. Bonds

About 4,4-dimethyl-1,4-azasilepan-1-ium chloride

4,4-dimethyl-1,4-azasilepan-1-ium chloride (PubChem CID 139116583) has the molecular formula C7H18ClNSi and a molecular weight of 179.77 g/mol. Its IUPAC name is 4,4-dimethyl-1,4-azasilepan-1-ium chloride.

Molecular Properties

Compound Name4,4-dimethyl-1,4-azasilepan-1-ium chloride
PubChem CID139116583
Molecular FormulaC7H18ClNSi
Molecular Weight179.77 g/mol
Exact Mass179.09
IUPAC Name4,4-dimethyl-1,4-azasilepan-1-ium chloride
SMILESC[Si]1(C)CCC[NH2+]CC1.[Cl-]
InChIInChI=1S/C7H17NSi.ClH/c1-9(2)6-3-4-8-5-7-9;/h8H,3-7H2,1-2H3;1H
InChIKeyZAXRMKBMFYIHJB-UHFFFAOYSA-N
XLogP-2.33
TPSA16.61 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.77
LogP ≤ 5-2.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-1,4-azasilepan-1-ium chloride?
The IUPAC name of 4,4-dimethyl-1,4-azasilepan-1-ium chloride (CID 139116583) is 4,4-dimethyl-1,4-azasilepan-1-ium chloride.
What is the SMILES notation for 4,4-dimethyl-1,4-azasilepan-1-ium chloride?
The canonical SMILES for 4,4-dimethyl-1,4-azasilepan-1-ium chloride is C[Si]1(C)CCC[NH2+]CC1.[Cl-].
What is the InChIKey of 4,4-dimethyl-1,4-azasilepan-1-ium chloride?
The InChIKey is ZAXRMKBMFYIHJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17NSi.ClH/c1-9(2)6-3-4-8-5-7-9;/h8H,3-7H2,1-2H3;1H.
What are the key properties of 4,4-dimethyl-1,4-azasilepan-1-ium chloride?
4,4-dimethyl-1,4-azasilepan-1-ium chloride has a molecular weight of 179.77 g/mol, XLogP of -2.33, 0 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-1,4-azasilepan-1-ium chloride is sourced from PubChem (CID 139116583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).