3-trimethoxysilylpropane-1-thiol;trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium;chloride

C16H37ClN2O4SSi — CID 169430479

IUPAC3-trimethoxysilylpropane-1-thiol;trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium;chloride
SMILESC=C(C)C(=O)NCCC[N+](C)(C)C.CO[Si](CCCS)(OC)OC.[Cl-]
InChIInChI=1S/C10H20N2O.C6H16O3SSi.ClH/c1-9(2)10(13)11-7-6-8-12(3,4)5;1-7-11(8-2,9-3)6-4-5-10;/h1,6-8H2,2-5H3;10H,4-6H2,1-3H3;1H
InChIKeySWMMWFVUVZOLPO-UHFFFAOYSA-N
MW417.09 g/mol
LogP-1.04
Rot. Bonds11

About 3-trimethoxysilylpropane-1-thiol;trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium;chloride

3-trimethoxysilylpropane-1-thiol;trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium;chloride (PubChem CID 169430479) has the molecular formula C16H37ClN2O4SSi and a molecular weight of 417.09 g/mol. Its IUPAC name is 3-trimethoxysilylpropane-1-thiol;trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium;chloride.

Molecular Properties

Compound Name3-trimethoxysilylpropane-1-thiol;trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium;chloride
PubChem CID169430479
Molecular FormulaC16H37ClN2O4SSi
Molecular Weight417.09 g/mol
Exact Mass416.19
IUPAC Name3-trimethoxysilylpropane-1-thiol;trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium;chloride
SMILESC=C(C)C(=O)NCCC[N+](C)(C)C.CO[Si](CCCS)(OC)OC.[Cl-]
InChIInChI=1S/C10H20N2O.C6H16O3SSi.ClH/c1-9(2)10(13)11-7-6-8-12(3,4)5;1-7-11(8-2,9-3)6-4-5-10;/h1,6-8H2,2-5H3;10H,4-6H2,1-3H3;1H
InChIKeySWMMWFVUVZOLPO-UHFFFAOYSA-N
XLogP-1.04
TPSA56.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.09
LogP ≤ 5-1.04
H-Bond Donors ≤ 52
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium chloride
CID 177404233
azanium;trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium;dichloride
CID 172822274
azane;methoxysulfonyl 2-methylprop-2-enoate;trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium
CID 174782093
trimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium;hydroiodide
CID 118388931
carboxymethyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium
CID 3019214
N,N-dimethyl-3-(2-methylprop-2-enoylamino)propan-1-amine oxide
CID 87182014
dimethyl-[2-methyl-2-(2-methylprop-2-enoylamino)propyl]-(3-trimethoxysilylpropyl)azanium chloride
CID 22134284
N-[3-(dimethylamino)propyl]prop-2-enamide;trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium
CID 175755238
N,N'-bis(3-trimethoxysilylpropyl)oxamide
CID 122383973
3-acetamidopropyl-dimethyl-(3-trimethoxysilylpropyl)azanium
CID 91556508
N-(3-methoxysilylpropyl)-2-methylprop-2-enamide
CID 123275460
N-(3-aminopropyl)-2-methylprop-2-enamide
CID 158225145

Frequently Asked Questions

What is the IUPAC name of 3-trimethoxysilylpropane-1-thiol;trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium;chloride?
The IUPAC name of 3-trimethoxysilylpropane-1-thiol;trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium;chloride (CID 169430479) is 3-trimethoxysilylpropane-1-thiol;trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium;chloride.
What is the SMILES notation for 3-trimethoxysilylpropane-1-thiol;trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium;chloride?
The canonical SMILES for 3-trimethoxysilylpropane-1-thiol;trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium;chloride is C=C(C)C(=O)NCCC[N+](C)(C)C.CO[Si](CCCS)(OC)OC.[Cl-].
What is the InChIKey of 3-trimethoxysilylpropane-1-thiol;trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium;chloride?
The InChIKey is SWMMWFVUVZOLPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O.C6H16O3SSi.ClH/c1-9(2)10(13)11-7-6-8-12(3,4)5;1-7-11(8-2,9-3)6-4-5-10;/h1,6-8H2,2-5H3;10H,4-6H2,1-3H3;1H.
What are the key properties of 3-trimethoxysilylpropane-1-thiol;trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium;chloride?
3-trimethoxysilylpropane-1-thiol;trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium;chloride has a molecular weight of 417.09 g/mol, XLogP of -1.04, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-trimethoxysilylpropane-1-thiol;trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium;chloride is sourced from PubChem (CID 169430479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).