azanium 1,4-bis(7-methyloctoxy)-1,4-dioxobutane-2-sulfonate

C22H45NO7S — CID 159705596

IUPACazanium 1,4-bis(7-methyloctoxy)-1,4-dioxobutane-2-sulfonate
SMILESCC(C)CCCCCCOC(=O)CC(C(=O)OCCCCCCC(C)C)S(=O)(=O)[O-].[NH4+]
InChIInChI=1S/C22H42O7S.H3N/c1-18(2)13-9-5-7-11-15-28-21(23)17-20(30(25,26)27)22(24)29-16-12-8-6-10-14-19(3)4;/h18-20H,5-17H2,1-4H3,(H,25,26,27);1H3
InChIKeyGPDDSCWJNFDDII-UHFFFAOYSA-N
MW467.67 g/mol
LogP4.97
Rot. Bonds18

About azanium 1,4-bis(7-methyloctoxy)-1,4-dioxobutane-2-sulfonate

azanium 1,4-bis(7-methyloctoxy)-1,4-dioxobutane-2-sulfonate (PubChem CID 159705596) has the molecular formula C22H45NO7S and a molecular weight of 467.67 g/mol. Its IUPAC name is azanium 1,4-bis(7-methyloctoxy)-1,4-dioxobutane-2-sulfonate.

Molecular Properties

Compound Nameazanium 1,4-bis(7-methyloctoxy)-1,4-dioxobutane-2-sulfonate
PubChem CID159705596
Molecular FormulaC22H45NO7S
Molecular Weight467.67 g/mol
Exact Mass467.29
IUPAC Nameazanium 1,4-bis(7-methyloctoxy)-1,4-dioxobutane-2-sulfonate
SMILESCC(C)CCCCCCOC(=O)CC(C(=O)OCCCCCCC(C)C)S(=O)(=O)[O-].[NH4+]
InChIInChI=1S/C22H42O7S.H3N/c1-18(2)13-9-5-7-11-15-28-21(23)17-20(30(25,26)27)22(24)29-16-12-8-6-10-14-19(3)4;/h18-20H,5-17H2,1-4H3,(H,25,26,27);1H3
InChIKeyGPDDSCWJNFDDII-UHFFFAOYSA-N
XLogP4.97
TPSA146.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.67
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

disodium;4-(8-methylnonoxy)-4-oxo-2-sulfonatobutanoate
CID 15748521
CID 158742503
CID 158742503
lithium 1,4-dioxo-1,4-di(tetradecoxy)butane-2-sulfonate
CID 172846113
potassium 1,4-dihexoxy-1,4-dioxobutane-2-sulfonate
CID 58122610
sodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonate;silane
CID 173418135
1,4-dioxo-1,4-bis(11-prop-2-enoyloxyundecoxy)butane-2-sulfonate
CID 20777483
2-[bis(2-hydroxyethyl)amino]ethanol;1,4-bis(6-methylheptoxy)-1,4-dioxobutane-2-sulfonic acid
CID 175338584
bis(7-methyloctyl) 2-hydroxybutanedioate
CID 89400696
sodium 1,4-dioxo-1,4-bis[5-(trifluoromethoxy)pentoxy]butane-2-sulfonate
CID 46222188
disodium;hydride;4-(6-methylheptoxy)-4-oxo-2-sulfobutanoic acid
CID 174741661
diazanium;4-dodecoxy-4-oxo-3-sulfonatobutanoate
CID 10386284
sodium 1,4-dioxo-1,4-bis(3-trimethylsilylpropoxy)butane-2-sulfonate
CID 132607077

Frequently Asked Questions

What is the IUPAC name of azanium 1,4-bis(7-methyloctoxy)-1,4-dioxobutane-2-sulfonate?
The IUPAC name of azanium 1,4-bis(7-methyloctoxy)-1,4-dioxobutane-2-sulfonate (CID 159705596) is azanium 1,4-bis(7-methyloctoxy)-1,4-dioxobutane-2-sulfonate.
What is the SMILES notation for azanium 1,4-bis(7-methyloctoxy)-1,4-dioxobutane-2-sulfonate?
The canonical SMILES for azanium 1,4-bis(7-methyloctoxy)-1,4-dioxobutane-2-sulfonate is CC(C)CCCCCCOC(=O)CC(C(=O)OCCCCCCC(C)C)S(=O)(=O)[O-].[NH4+].
What is the InChIKey of azanium 1,4-bis(7-methyloctoxy)-1,4-dioxobutane-2-sulfonate?
The InChIKey is GPDDSCWJNFDDII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O7S.H3N/c1-18(2)13-9-5-7-11-15-28-21(23)17-20(30(25,26)27)22(24)29-16-12-8-6-10-14-19(3)4;/h18-20H,5-17H2,1-4H3,(H,25,26,27);1H3.
What are the key properties of azanium 1,4-bis(7-methyloctoxy)-1,4-dioxobutane-2-sulfonate?
azanium 1,4-bis(7-methyloctoxy)-1,4-dioxobutane-2-sulfonate has a molecular weight of 467.67 g/mol, XLogP of 4.97, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 1,4-bis(7-methyloctoxy)-1,4-dioxobutane-2-sulfonate is sourced from PubChem (CID 159705596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).