ethyl-methyl-(4-octoxy-2-octoxycarbonyl-4-oxobutanethioyl)-sulfanylazanium

C24H46NO4S2+ — CID 22165316

IUPACethyl-methyl-(4-octoxy-2-octoxycarbonyl-4-oxobutanethioyl)-sulfanylazanium
SMILESCCCCCCCCOC(=O)CC(C(=O)OCCCCCCCC)C(=S)[N+](C)(S)CC
InChIInChI=1S/C24H46NO4S2/c1-5-8-10-12-14-16-18-28-22(26)20-21(23(30)25(4,31)7-3)24(27)29-19-17-15-13-11-9-6-2/h21,31H,5-20H2,1-4H3/q+1
InChIKeyZKRFONHPZGAVPC-UHFFFAOYSA-N
MW476.77 g/mol
LogP6.44
Rot. Bonds19

About ethyl-methyl-(4-octoxy-2-octoxycarbonyl-4-oxobutanethioyl)-sulfanylazanium

ethyl-methyl-(4-octoxy-2-octoxycarbonyl-4-oxobutanethioyl)-sulfanylazanium (PubChem CID 22165316) has the molecular formula C24H46NO4S2+ and a molecular weight of 476.77 g/mol. Its IUPAC name is ethyl-methyl-(4-octoxy-2-octoxycarbonyl-4-oxobutanethioyl)-sulfanylazanium.

Molecular Properties

Compound Nameethyl-methyl-(4-octoxy-2-octoxycarbonyl-4-oxobutanethioyl)-sulfanylazanium
PubChem CID22165316
Molecular FormulaC24H46NO4S2+
Molecular Weight476.77 g/mol
Exact Mass476.29
IUPAC Nameethyl-methyl-(4-octoxy-2-octoxycarbonyl-4-oxobutanethioyl)-sulfanylazanium
SMILESCCCCCCCCOC(=O)CC(C(=O)OCCCCCCCC)C(=S)[N+](C)(S)CC
InChIInChI=1S/C24H46NO4S2/c1-5-8-10-12-14-16-18-28-22(26)20-21(23(30)25(4,31)7-3)24(27)29-19-17-15-13-11-9-6-2/h21,31H,5-20H2,1-4H3/q+1
InChIKeyZKRFONHPZGAVPC-UHFFFAOYSA-N
XLogP6.44
TPSA52.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.77
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze ethyl-methyl-(4-octoxy-2-octoxycarbonyl-4-oxobutanethioyl)-sulfanylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-heptoxy-3-heptoxycarbonyl-2-methylidene-5-oxopentanoic acid
CID 101281438
dipentyl 2-[2-methoxyethyl(sulfanyl)carbamothioyl]butanedioate
CID 22165305
3-O-heptyl 2-O-hexyl 4-O-octyl 1-O-pentyl butane-1,2,3,4-tetracarboxylate
CID 21014875
tridecyl 3,3-bis(sulfanyl)propanoate
CID 123399536
4-O-decyl 1-O-octyl (2R)-2-methylbutanedioate
CID 170657215
[(2S)-2-hydroxy-4-octadecoxy-4-oxobutyl]-trimethylazanium
CID 10840196
nonyl 3-methylbutanoate
CID 5463914
dioctadecyl 2-heptadecylpropanedioate
CID 146623140
didocosyl 2-icosylpropanedioate
CID 139968255
diicosyl 2-icosylpropanedioate
CID 139968248
dodecyl 3-sulfanylpentanoate
CID 57122382
dihexyl 2-ethylbutanedioate
CID 138539583

Frequently Asked Questions

What is the IUPAC name of ethyl-methyl-(4-octoxy-2-octoxycarbonyl-4-oxobutanethioyl)-sulfanylazanium?
The IUPAC name of ethyl-methyl-(4-octoxy-2-octoxycarbonyl-4-oxobutanethioyl)-sulfanylazanium (CID 22165316) is ethyl-methyl-(4-octoxy-2-octoxycarbonyl-4-oxobutanethioyl)-sulfanylazanium.
What is the SMILES notation for ethyl-methyl-(4-octoxy-2-octoxycarbonyl-4-oxobutanethioyl)-sulfanylazanium?
The canonical SMILES for ethyl-methyl-(4-octoxy-2-octoxycarbonyl-4-oxobutanethioyl)-sulfanylazanium is CCCCCCCCOC(=O)CC(C(=O)OCCCCCCCC)C(=S)[N+](C)(S)CC.
What is the InChIKey of ethyl-methyl-(4-octoxy-2-octoxycarbonyl-4-oxobutanethioyl)-sulfanylazanium?
The InChIKey is ZKRFONHPZGAVPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46NO4S2/c1-5-8-10-12-14-16-18-28-22(26)20-21(23(30)25(4,31)7-3)24(27)29-19-17-15-13-11-9-6-2/h21,31H,5-20H2,1-4H3/q+1.
What are the key properties of ethyl-methyl-(4-octoxy-2-octoxycarbonyl-4-oxobutanethioyl)-sulfanylazanium?
ethyl-methyl-(4-octoxy-2-octoxycarbonyl-4-oxobutanethioyl)-sulfanylazanium has a molecular weight of 476.77 g/mol, XLogP of 6.44, 19 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-methyl-(4-octoxy-2-octoxycarbonyl-4-oxobutanethioyl)-sulfanylazanium is sourced from PubChem (CID 22165316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).