3-[(3-hydroxy-2-methylpropoxy)-methyl-[2-methyl-3-[[5-methyl-2-(3-sulfanylpropyl)-1,3,2-dioxasilinan-2-yl]oxy]propoxy]silyl]propyl N-methylsulfanylbutanimidate

C24H51NO7S2Si2 — CID 173047214

IUPAC3-[(3-hydroxy-2-methylpropoxy)-methyl-[2-methyl-3-[[5-methyl-2-(3-sulfanylpropyl)-1,3,2-dioxasilinan-2-yl]oxy]propoxy]silyl]propyl N-methylsulfanylbutanimidate
SMILESCCCC(=NSC)OCCC[Si](C)(OCC(C)CO)OCC(C)CO[Si]1(CCCS)OCC(C)CO1
InChIInChI=1S/C24H51NO7S2Si2/c1-7-10-24(25-34-5)27-11-8-13-35(6,28-16-21(2)15-26)29-17-22(3)18-30-36(14-9-12-33)31-19-23(4)20-32-36/h21-23,26,33H,7-20H2,1-6H3
InChIKeyOQSVPJBSQQAJDL-UHFFFAOYSA-N
MW585.98 g/mol
LogP5.20
Rot. Bonds20

About 3-[(3-hydroxy-2-methylpropoxy)-methyl-[2-methyl-3-[[5-methyl-2-(3-sulfanylpropyl)-1,3,2-dioxasilinan-2-yl]oxy]propoxy]silyl]propyl N-methylsulfanylbutanimidate

3-[(3-hydroxy-2-methylpropoxy)-methyl-[2-methyl-3-[[5-methyl-2-(3-sulfanylpropyl)-1,3,2-dioxasilinan-2-yl]oxy]propoxy]silyl]propyl N-methylsulfanylbutanimidate (PubChem CID 173047214) has the molecular formula C24H51NO7S2Si2 and a molecular weight of 585.98 g/mol. Its IUPAC name is 3-[(3-hydroxy-2-methylpropoxy)-methyl-[2-methyl-3-[[5-methyl-2-(3-sulfanylpropyl)-1,3,2-dioxasilinan-2-yl]oxy]propoxy]silyl]propyl N-methylsulfanylbutanimidate.

Molecular Properties

Compound Name3-[(3-hydroxy-2-methylpropoxy)-methyl-[2-methyl-3-[[5-methyl-2-(3-sulfanylpropyl)-1,3,2-dioxasilinan-2-yl]oxy]propoxy]silyl]propyl N-methylsulfanylbutanimidate
PubChem CID173047214
Molecular FormulaC24H51NO7S2Si2
Molecular Weight585.98 g/mol
Exact Mass585.26
IUPAC Name3-[(3-hydroxy-2-methylpropoxy)-methyl-[2-methyl-3-[[5-methyl-2-(3-sulfanylpropyl)-1,3,2-dioxasilinan-2-yl]oxy]propoxy]silyl]propyl N-methylsulfanylbutanimidate
SMILESCCCC(=NSC)OCCC[Si](C)(OCC(C)CO)OCC(C)CO[Si]1(CCCS)OCC(C)CO1
InChIInChI=1S/C24H51NO7S2Si2/c1-7-10-24(25-34-5)27-11-8-13-35(6,28-16-21(2)15-26)29-17-22(3)18-30-36(14-9-12-33)31-19-23(4)20-32-36/h21-23,26,33H,7-20H2,1-6H3
InChIKeyOQSVPJBSQQAJDL-UHFFFAOYSA-N
XLogP5.20
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.98
LogP ≤ 55.20
H-Bond Donors ≤ 52
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-hydroxy-2-methylpropoxy)-methyl-[2-methyl-3-[[5-methyl-2-(3-sulfanylpropyl)-1,3,2-dioxasilinan-2-yl]oxy]propoxy]silyl]propyl N-methylsulfanylbutanimidate?
The IUPAC name of 3-[(3-hydroxy-2-methylpropoxy)-methyl-[2-methyl-3-[[5-methyl-2-(3-sulfanylpropyl)-1,3,2-dioxasilinan-2-yl]oxy]propoxy]silyl]propyl N-methylsulfanylbutanimidate (CID 173047214) is 3-[(3-hydroxy-2-methylpropoxy)-methyl-[2-methyl-3-[[5-methyl-2-(3-sulfanylpropyl)-1,3,2-dioxasilinan-2-yl]oxy]propoxy]silyl]propyl N-methylsulfanylbutanimidate.
What is the SMILES notation for 3-[(3-hydroxy-2-methylpropoxy)-methyl-[2-methyl-3-[[5-methyl-2-(3-sulfanylpropyl)-1,3,2-dioxasilinan-2-yl]oxy]propoxy]silyl]propyl N-methylsulfanylbutanimidate?
The canonical SMILES for 3-[(3-hydroxy-2-methylpropoxy)-methyl-[2-methyl-3-[[5-methyl-2-(3-sulfanylpropyl)-1,3,2-dioxasilinan-2-yl]oxy]propoxy]silyl]propyl N-methylsulfanylbutanimidate is CCCC(=NSC)OCCC[Si](C)(OCC(C)CO)OCC(C)CO[Si]1(CCCS)OCC(C)CO1.
What is the InChIKey of 3-[(3-hydroxy-2-methylpropoxy)-methyl-[2-methyl-3-[[5-methyl-2-(3-sulfanylpropyl)-1,3,2-dioxasilinan-2-yl]oxy]propoxy]silyl]propyl N-methylsulfanylbutanimidate?
The InChIKey is OQSVPJBSQQAJDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H51NO7S2Si2/c1-7-10-24(25-34-5)27-11-8-13-35(6,28-16-21(2)15-26)29-17-22(3)18-30-36(14-9-12-33)31-19-23(4)20-32-36/h21-23,26,33H,7-20H2,1-6H3.
What are the key properties of 3-[(3-hydroxy-2-methylpropoxy)-methyl-[2-methyl-3-[[5-methyl-2-(3-sulfanylpropyl)-1,3,2-dioxasilinan-2-yl]oxy]propoxy]silyl]propyl N-methylsulfanylbutanimidate?
3-[(3-hydroxy-2-methylpropoxy)-methyl-[2-methyl-3-[[5-methyl-2-(3-sulfanylpropyl)-1,3,2-dioxasilinan-2-yl]oxy]propoxy]silyl]propyl N-methylsulfanylbutanimidate has a molecular weight of 585.98 g/mol, XLogP of 5.20, 20 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-hydroxy-2-methylpropoxy)-methyl-[2-methyl-3-[[5-methyl-2-(3-sulfanylpropyl)-1,3,2-dioxasilinan-2-yl]oxy]propoxy]silyl]propyl N-methylsulfanylbutanimidate is sourced from PubChem (CID 173047214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).