(4-methoxy-4-oxobutyl)-trimethylazanium;S-(4-oct-1-ynylanilino)thiohydroxylamine

C22H38N3O2S+ — CID 145473437

IUPAC(4-methoxy-4-oxobutyl)-trimethylazanium;S-(4-oct-1-ynylanilino)thiohydroxylamine
SMILESCCCCCCC#Cc1ccc(NSN)cc1.COC(=O)CCC[N+](C)(C)C
InChIInChI=1S/C14H20N2S.C8H18NO2/c1-2-3-4-5-6-7-8-13-9-11-14(12-10-13)16-17-15;1-9(2,3)7-5-6-8(10)11-4/h9-12,16H,2-6,15H2,1H3;5-7H2,1-4H3/q;+1
InChIKeyZDOOPCNMYFHCFM-UHFFFAOYSA-N
MW408.63 g/mol
LogP4.59
Rot. Bonds10

About (4-methoxy-4-oxobutyl)-trimethylazanium;S-(4-oct-1-ynylanilino)thiohydroxylamine

(4-methoxy-4-oxobutyl)-trimethylazanium;S-(4-oct-1-ynylanilino)thiohydroxylamine (PubChem CID 145473437) has the molecular formula C22H38N3O2S+ and a molecular weight of 408.63 g/mol. Its IUPAC name is (4-methoxy-4-oxobutyl)-trimethylazanium;S-(4-oct-1-ynylanilino)thiohydroxylamine.

Molecular Properties

Compound Name(4-methoxy-4-oxobutyl)-trimethylazanium;S-(4-oct-1-ynylanilino)thiohydroxylamine
PubChem CID145473437
Molecular FormulaC22H38N3O2S+
Molecular Weight408.63 g/mol
Exact Mass408.27
IUPAC Name(4-methoxy-4-oxobutyl)-trimethylazanium;S-(4-oct-1-ynylanilino)thiohydroxylamine
SMILESCCCCCCC#Cc1ccc(NSN)cc1.COC(=O)CCC[N+](C)(C)C
InChIInChI=1S/C14H20N2S.C8H18NO2/c1-2-3-4-5-6-7-8-13-9-11-14(12-10-13)16-17-15;1-9(2,3)7-5-6-8(10)11-4/h9-12,16H,2-6,15H2,1H3;5-7H2,1-4H3/q;+1
InChIKeyZDOOPCNMYFHCFM-UHFFFAOYSA-N
XLogP4.59
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.63
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4-methoxy-4-oxobutyl)-trimethylazanium;S-(4-oct-1-ynylanilino)thiohydroxylamine with MolForge

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Related Compounds

(4-methoxy-4-oxobutyl)-trimethylazanium;S-[4-[2-(4-pentylphenyl)ethyl]anilino]thiohydroxylamine
CID 145473526
[4-(4-dec-1-ynylbenzoyl)phenyl]-(4-dec-1-ynylphenyl)methanone
CID 101141033
methyl octadec-9-ynoate
CID 534587
methyl 11-(11,20,25,34,39-pentadodecyl-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaenyl)undec-10-ynoate
CID 102377643
ethane;methyl 2-methyl-4-oct-1-ynylbenzoate
CID 144791153
(6-methoxy-6-oxohexyl)-trimethylazanium
CID 139671551
ethyl (E)-3-[4-[(4-dec-1-ynylphenyl)methylamino]phenyl]prop-2-enoate
CID 11200896
methyl 4-nona-1,3-diynylbenzoate
CID 11184372
methyl 4-[(16-methoxy-16-oxohexadec-4-ynyl)amino]benzoate
CID 21163359
methyl (Z)-octadec-11-en-9,13-diynoate
CID 14921637
methyl 8-oxooctadec-9-ynoate
CID 71332554
1-butoxy-4-[2-(4-oct-1-ynylphenyl)ethynyl]benzene
CID 67827476

Frequently Asked Questions

What is the IUPAC name of (4-methoxy-4-oxobutyl)-trimethylazanium;S-(4-oct-1-ynylanilino)thiohydroxylamine?
The IUPAC name of (4-methoxy-4-oxobutyl)-trimethylazanium;S-(4-oct-1-ynylanilino)thiohydroxylamine (CID 145473437) is (4-methoxy-4-oxobutyl)-trimethylazanium;S-(4-oct-1-ynylanilino)thiohydroxylamine.
What is the SMILES notation for (4-methoxy-4-oxobutyl)-trimethylazanium;S-(4-oct-1-ynylanilino)thiohydroxylamine?
The canonical SMILES for (4-methoxy-4-oxobutyl)-trimethylazanium;S-(4-oct-1-ynylanilino)thiohydroxylamine is CCCCCCC#Cc1ccc(NSN)cc1.COC(=O)CCC[N+](C)(C)C.
What is the InChIKey of (4-methoxy-4-oxobutyl)-trimethylazanium;S-(4-oct-1-ynylanilino)thiohydroxylamine?
The InChIKey is ZDOOPCNMYFHCFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2S.C8H18NO2/c1-2-3-4-5-6-7-8-13-9-11-14(12-10-13)16-17-15;1-9(2,3)7-5-6-8(10)11-4/h9-12,16H,2-6,15H2,1H3;5-7H2,1-4H3/q;+1.
What are the key properties of (4-methoxy-4-oxobutyl)-trimethylazanium;S-(4-oct-1-ynylanilino)thiohydroxylamine?
(4-methoxy-4-oxobutyl)-trimethylazanium;S-(4-oct-1-ynylanilino)thiohydroxylamine has a molecular weight of 408.63 g/mol, XLogP of 4.59, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-4-oxobutyl)-trimethylazanium;S-(4-oct-1-ynylanilino)thiohydroxylamine is sourced from PubChem (CID 145473437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).