1,4-didecoxy-1,4-dioxobutane-2-sulfonic acid;tetrabutylazanium

C40H82NO7S+ — CID 175021440

IUPAC1,4-didecoxy-1,4-dioxobutane-2-sulfonic acid;tetrabutylazanium
SMILESCCCCCCCCCCOC(=O)CC(C(=O)OCCCCCCCCCC)S(=O)(=O)O.CCCC[N+](CCCC)(CCCC)CCCC
InChIInChI=1S/C24H46O7S.C16H36N/c1-3-5-7-9-11-13-15-17-19-30-23(25)21-22(32(27,28)29)24(26)31-20-18-16-14-12-10-8-6-4-2;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h22H,3-21H2,1-2H3,(H,27,28,29);5-16H2,1-4H3/q;+1
InChIKeyGXMPMENIPRVHOT-UHFFFAOYSA-N
MW721.16 g/mol
LogP11.00
Rot. Bonds34

About 1,4-didecoxy-1,4-dioxobutane-2-sulfonic acid;tetrabutylazanium

1,4-didecoxy-1,4-dioxobutane-2-sulfonic acid;tetrabutylazanium (PubChem CID 175021440) has the molecular formula C40H82NO7S+ and a molecular weight of 721.16 g/mol. Its IUPAC name is 1,4-didecoxy-1,4-dioxobutane-2-sulfonic acid;tetrabutylazanium.

Molecular Properties

Compound Name1,4-didecoxy-1,4-dioxobutane-2-sulfonic acid;tetrabutylazanium
PubChem CID175021440
Molecular FormulaC40H82NO7S+
Molecular Weight721.16 g/mol
Exact Mass720.58
IUPAC Name1,4-didecoxy-1,4-dioxobutane-2-sulfonic acid;tetrabutylazanium
SMILESCCCCCCCCCCOC(=O)CC(C(=O)OCCCCCCCCCC)S(=O)(=O)O.CCCC[N+](CCCC)(CCCC)CCCC
InChIInChI=1S/C24H46O7S.C16H36N/c1-3-5-7-9-11-13-15-17-19-30-23(25)21-22(32(27,28)29)24(26)31-20-18-16-14-12-10-8-6-4-2;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h22H,3-21H2,1-2H3,(H,27,28,29);5-16H2,1-4H3/q;+1
InChIKeyGXMPMENIPRVHOT-UHFFFAOYSA-N
XLogP11.00
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds34
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.16
LogP ≤ 511.00
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1,4-didodecoxy-1,4-dioxobutane-2-sulfonic acid;1,4-dioctadecoxy-1,4-dioxobutane-2-sulfonic acid
CID 174797153
azane;1,4-diheptoxy-1,4-dioxobutane-2-sulfonic acid
CID 172862876
CID 87803052
CID 87803052
sodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid;chloride
CID 172742887
4-dodecoxy-1,4-dioxo-1-propoxybutane-2-sulfonic acid
CID 175278383
4-dodecoxy-1-[2-[6-[2-(4-dodecoxy-4-oxo-2-sulfobutanoyl)oxyethoxy]hexoxy]ethoxy]-1,4-dioxobutane-2-sulfonic acid
CID 122378233
sodium 1,4-dibutoxy-1,4-dioxobutane-2-sulfonic acid
CID 18538186
CID 159486892
CID 159486892
CID 158735342
CID 158735342
CID 172740203
CID 172740203
disodium;4-heptadecoxy-4-oxo-3-sulfobutanoic acid;hydride
CID 174802739
calcium;hydride;4-nonoxy-4-oxo-3-sulfobutanoic acid
CID 174803252

Frequently Asked Questions

What is the IUPAC name of 1,4-didecoxy-1,4-dioxobutane-2-sulfonic acid;tetrabutylazanium?
The IUPAC name of 1,4-didecoxy-1,4-dioxobutane-2-sulfonic acid;tetrabutylazanium (CID 175021440) is 1,4-didecoxy-1,4-dioxobutane-2-sulfonic acid;tetrabutylazanium.
What is the SMILES notation for 1,4-didecoxy-1,4-dioxobutane-2-sulfonic acid;tetrabutylazanium?
The canonical SMILES for 1,4-didecoxy-1,4-dioxobutane-2-sulfonic acid;tetrabutylazanium is CCCCCCCCCCOC(=O)CC(C(=O)OCCCCCCCCCC)S(=O)(=O)O.CCCC[N+](CCCC)(CCCC)CCCC.
What is the InChIKey of 1,4-didecoxy-1,4-dioxobutane-2-sulfonic acid;tetrabutylazanium?
The InChIKey is GXMPMENIPRVHOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O7S.C16H36N/c1-3-5-7-9-11-13-15-17-19-30-23(25)21-22(32(27,28)29)24(26)31-20-18-16-14-12-10-8-6-4-2;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h22H,3-21H2,1-2H3,(H,27,28,29);5-16H2,1-4H3/q;+1.
What are the key properties of 1,4-didecoxy-1,4-dioxobutane-2-sulfonic acid;tetrabutylazanium?
1,4-didecoxy-1,4-dioxobutane-2-sulfonic acid;tetrabutylazanium has a molecular weight of 721.16 g/mol, XLogP of 11.00, 34 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-didecoxy-1,4-dioxobutane-2-sulfonic acid;tetrabutylazanium is sourced from PubChem (CID 175021440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).