sodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonate;pyrimidine-2-sulfonamide

C24H42N3NaO9S2 — CID 88651036

IUPACsodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonate;pyrimidine-2-sulfonamide
SMILESCCCCCCCCOC(=O)CC(C(=O)OCCCCCCCC)S(=O)(=O)[O-].NS(=O)(=O)c1ncccn1.[Na+]
InChIInChI=1S/C20H38O7S.C4H5N3O2S.Na/c1-3-5-7-9-11-13-15-26-19(21)17-18(28(23,24)25)20(22)27-16-14-12-10-8-6-4-2;5-10(8,9)4-6-2-1-3-7-4;/h18H,3-17H2,1-2H3,(H,23,24,25);1-3H,(H2,5,8,9);/q;;+1/p-1
InChIKeySUDFFQCFEOHQRU-UHFFFAOYSA-M
MW603.74 g/mol
LogP0.23
Rot. Bonds19

About sodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonate;pyrimidine-2-sulfonamide

sodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonate;pyrimidine-2-sulfonamide (PubChem CID 88651036) has the molecular formula C24H42N3NaO9S2 and a molecular weight of 603.74 g/mol. Its IUPAC name is sodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonate;pyrimidine-2-sulfonamide.

Molecular Properties

Compound Namesodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonate;pyrimidine-2-sulfonamide
PubChem CID88651036
Molecular FormulaC24H42N3NaO9S2
Molecular Weight603.74 g/mol
Exact Mass603.23
IUPAC Namesodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonate;pyrimidine-2-sulfonamide
SMILESCCCCCCCCOC(=O)CC(C(=O)OCCCCCCCC)S(=O)(=O)[O-].NS(=O)(=O)c1ncccn1.[Na+]
InChIInChI=1S/C20H38O7S.C4H5N3O2S.Na/c1-3-5-7-9-11-13-15-26-19(21)17-18(28(23,24)25)20(22)27-16-14-12-10-8-6-4-2;5-10(8,9)4-6-2-1-3-7-4;/h18H,3-17H2,1-2H3,(H,23,24,25);1-3H,(H2,5,8,9);/q;;+1/p-1
InChIKeySUDFFQCFEOHQRU-UHFFFAOYSA-M
XLogP0.23
TPSA195.74 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.74
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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

sodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonate;silane
CID 173418135
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-sulfonic acid;chloride
CID 172742887
diazanium;4-dodecoxy-4-oxo-3-sulfonatobutanoate
CID 10386284
sodium 1-hexoxy-1-oxotetradecane-2-sulfonate
CID 101190657
sodium 1-(2-ethylhexoxy)-4-hexoxy-1,4-dioxobutane-2-sulfonate
CID 23668662
1,4-didodecoxy-1,4-dioxobutane-2-sulfonic acid;1,4-dioctadecoxy-1,4-dioxobutane-2-sulfonic acid
CID 174797153
1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid;nonoxybenzene
CID 163663729
sodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid;dodecyl sulfate
CID 161323321
azane;1,4-diheptoxy-1,4-dioxobutane-2-sulfonic acid
CID 172862876
CID 87803052
CID 87803052

Frequently Asked Questions

What is the IUPAC name of sodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonate;pyrimidine-2-sulfonamide?
The IUPAC name of sodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonate;pyrimidine-2-sulfonamide (CID 88651036) is sodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonate;pyrimidine-2-sulfonamide.
What is the SMILES notation for sodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonate;pyrimidine-2-sulfonamide?
The canonical SMILES for sodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonate;pyrimidine-2-sulfonamide is CCCCCCCCOC(=O)CC(C(=O)OCCCCCCCC)S(=O)(=O)[O-].NS(=O)(=O)c1ncccn1.[Na+].
What is the InChIKey of sodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonate;pyrimidine-2-sulfonamide?
The InChIKey is SUDFFQCFEOHQRU-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H38O7S.C4H5N3O2S.Na/c1-3-5-7-9-11-13-15-26-19(21)17-18(28(23,24)25)20(22)27-16-14-12-10-8-6-4-2;5-10(8,9)4-6-2-1-3-7-4;/h18H,3-17H2,1-2H3,(H,23,24,25);1-3H,(H2,5,8,9);/q;;+1/p-1.
What are the key properties of sodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonate;pyrimidine-2-sulfonamide?
sodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonate;pyrimidine-2-sulfonamide has a molecular weight of 603.74 g/mol, XLogP of 0.23, 19 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonate;pyrimidine-2-sulfonamide is sourced from PubChem (CID 88651036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).