(4-butan-2-ylphenyl)methyl-trimethylazanium;N-[1-(3-trimethoxysilylpropylsulfanyl)propan-2-yl]acetamide

C25H49N2O4SSi+ — CID 123398119

IUPAC(4-butan-2-ylphenyl)methyl-trimethylazanium;N-[1-(3-trimethoxysilylpropylsulfanyl)propan-2-yl]acetamide
SMILESCCC(C)c1ccc(C[N+](C)(C)C)cc1.CO[Si](CCCSCC(C)NC(C)=O)(OC)OC
InChIInChI=1S/C14H24N.C11H25NO4SSi/c1-6-12(2)14-9-7-13(8-10-14)11-15(3,4)5;1-10(12-11(2)13)9-17-7-6-8-18(14-3,15-4)16-5/h7-10,12H,6,11H2,1-5H3;10H,6-9H2,1-5H3,(H,12,13)/q+1;
InChIKeyPOEMDFSQKFQASJ-UHFFFAOYSA-N
MW501.83 g/mol
LogP4.92
Rot. Bonds14

About (4-butan-2-ylphenyl)methyl-trimethylazanium;N-[1-(3-trimethoxysilylpropylsulfanyl)propan-2-yl]acetamide

(4-butan-2-ylphenyl)methyl-trimethylazanium;N-[1-(3-trimethoxysilylpropylsulfanyl)propan-2-yl]acetamide (PubChem CID 123398119) has the molecular formula C25H49N2O4SSi+ and a molecular weight of 501.83 g/mol. Its IUPAC name is (4-butan-2-ylphenyl)methyl-trimethylazanium;N-[1-(3-trimethoxysilylpropylsulfanyl)propan-2-yl]acetamide.

Molecular Properties

Compound Name(4-butan-2-ylphenyl)methyl-trimethylazanium;N-[1-(3-trimethoxysilylpropylsulfanyl)propan-2-yl]acetamide
PubChem CID123398119
Molecular FormulaC25H49N2O4SSi+
Molecular Weight501.83 g/mol
Exact Mass501.32
IUPAC Name(4-butan-2-ylphenyl)methyl-trimethylazanium;N-[1-(3-trimethoxysilylpropylsulfanyl)propan-2-yl]acetamide
SMILESCCC(C)c1ccc(C[N+](C)(C)C)cc1.CO[Si](CCCSCC(C)NC(C)=O)(OC)OC
InChIInChI=1S/C14H24N.C11H25NO4SSi/c1-6-12(2)14-9-7-13(8-10-14)11-15(3,4)5;1-10(12-11(2)13)9-17-7-6-8-18(14-3,15-4)16-5/h7-10,12H,6,11H2,1-5H3;10H,6-9H2,1-5H3,(H,12,13)/q+1;
InChIKeyPOEMDFSQKFQASJ-UHFFFAOYSA-N
XLogP4.92
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.83
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-butan-2-ylphenyl)methyl-(chloromethyl)-dimethylazanium
CID 20584038
(4-butan-2-ylphenyl)methyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium
CID 20764924
methyl N-[2-(4-butan-2-ylphenyl)ethyl]carbamate
CID 115190710
2-[(4-butan-2-ylphenyl)methylamino]-2-oxoacetic acid
CID 115141302
(4-butan-2-ylphenyl)methyl-dimethyl-propylazanium
CID 59814904
(4-butan-2-ylphenyl)methyl-trihexylazanium
CID 20611640
2-acetamido-3-(4-butan-2-ylphenoxy)propanoic acid
CID 107663499
N-[(4-butan-2-ylphenyl)methyl]-3-sulfanylpropanamide
CID 115167832
4-(4-butan-2-ylphenyl)butyl-trimethylazanium
CID 121423161
N'-[(4-butan-2-ylphenyl)methyl]ethane-1,2-diamine
CID 115195281
N-(2-acetamidoethyl)-4-butan-2-ylbenzamide
CID 110761277
2-amino-3-(4-butan-2-ylphenyl)propanamide
CID 116850831

Frequently Asked Questions

What is the IUPAC name of (4-butan-2-ylphenyl)methyl-trimethylazanium;N-[1-(3-trimethoxysilylpropylsulfanyl)propan-2-yl]acetamide?
The IUPAC name of (4-butan-2-ylphenyl)methyl-trimethylazanium;N-[1-(3-trimethoxysilylpropylsulfanyl)propan-2-yl]acetamide (CID 123398119) is (4-butan-2-ylphenyl)methyl-trimethylazanium;N-[1-(3-trimethoxysilylpropylsulfanyl)propan-2-yl]acetamide.
What is the SMILES notation for (4-butan-2-ylphenyl)methyl-trimethylazanium;N-[1-(3-trimethoxysilylpropylsulfanyl)propan-2-yl]acetamide?
The canonical SMILES for (4-butan-2-ylphenyl)methyl-trimethylazanium;N-[1-(3-trimethoxysilylpropylsulfanyl)propan-2-yl]acetamide is CCC(C)c1ccc(C[N+](C)(C)C)cc1.CO[Si](CCCSCC(C)NC(C)=O)(OC)OC.
What is the InChIKey of (4-butan-2-ylphenyl)methyl-trimethylazanium;N-[1-(3-trimethoxysilylpropylsulfanyl)propan-2-yl]acetamide?
The InChIKey is POEMDFSQKFQASJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N.C11H25NO4SSi/c1-6-12(2)14-9-7-13(8-10-14)11-15(3,4)5;1-10(12-11(2)13)9-17-7-6-8-18(14-3,15-4)16-5/h7-10,12H,6,11H2,1-5H3;10H,6-9H2,1-5H3,(H,12,13)/q+1;.
What are the key properties of (4-butan-2-ylphenyl)methyl-trimethylazanium;N-[1-(3-trimethoxysilylpropylsulfanyl)propan-2-yl]acetamide?
(4-butan-2-ylphenyl)methyl-trimethylazanium;N-[1-(3-trimethoxysilylpropylsulfanyl)propan-2-yl]acetamide has a molecular weight of 501.83 g/mol, XLogP of 4.92, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butan-2-ylphenyl)methyl-trimethylazanium;N-[1-(3-trimethoxysilylpropylsulfanyl)propan-2-yl]acetamide is sourced from PubChem (CID 123398119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).