azane;1,4-diheptoxy-1,4-dioxobutane-2-sulfonic acid

C18H37NO7S — CID 172862876

IUPACazane;1,4-diheptoxy-1,4-dioxobutane-2-sulfonic acid
SMILESCCCCCCCOC(=O)CC(C(=O)OCCCCCCC)S(=O)(=O)O.N
InChIInChI=1S/C18H34O7S.H3N/c1-3-5-7-9-11-13-24-17(19)15-16(26(21,22)23)18(20)25-14-12-10-8-6-4-2;/h16H,3-15H2,1-2H3,(H,21,22,23);1H3
InChIKeyZPAWQJQIEFEGPN-UHFFFAOYSA-N
MW411.56 g/mol
LogP3.82
Rot. Bonds16

About azane;1,4-diheptoxy-1,4-dioxobutane-2-sulfonic acid

azane;1,4-diheptoxy-1,4-dioxobutane-2-sulfonic acid (PubChem CID 172862876) has the molecular formula C18H37NO7S and a molecular weight of 411.56 g/mol. Its IUPAC name is azane;1,4-diheptoxy-1,4-dioxobutane-2-sulfonic acid.

Molecular Properties

Compound Nameazane;1,4-diheptoxy-1,4-dioxobutane-2-sulfonic acid
PubChem CID172862876
Molecular FormulaC18H37NO7S
Molecular Weight411.56 g/mol
Exact Mass411.23
IUPAC Nameazane;1,4-diheptoxy-1,4-dioxobutane-2-sulfonic acid
SMILESCCCCCCCOC(=O)CC(C(=O)OCCCCCCC)S(=O)(=O)O.N
InChIInChI=1S/C18H34O7S.H3N/c1-3-5-7-9-11-13-24-17(19)15-16(26(21,22)23)18(20)25-14-12-10-8-6-4-2;/h16H,3-15H2,1-2H3,(H,21,22,23);1H3
InChIKeyZPAWQJQIEFEGPN-UHFFFAOYSA-N
XLogP3.82
TPSA141.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.56
LogP ≤ 53.82
H-Bond Donors ≤ 52
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'}

Analyze azane;1,4-diheptoxy-1,4-dioxobutane-2-sulfonic acid 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

1,4-didodecoxy-1,4-dioxobutane-2-sulfonic acid;1,4-dioctadecoxy-1,4-dioxobutane-2-sulfonic acid
CID 174797153
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
1,4-didecoxy-1,4-dioxobutane-2-sulfonic acid;tetrabutylazanium
CID 175021440
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
sodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid;dodecyl sulfate
CID 161323321
disodium;hydride;4-oxo-2-sulfo-4-tridecoxybutanoic acid
CID 174767922

Frequently Asked Questions

What is the IUPAC name of azane;1,4-diheptoxy-1,4-dioxobutane-2-sulfonic acid?
The IUPAC name of azane;1,4-diheptoxy-1,4-dioxobutane-2-sulfonic acid (CID 172862876) is azane;1,4-diheptoxy-1,4-dioxobutane-2-sulfonic acid.
What is the SMILES notation for azane;1,4-diheptoxy-1,4-dioxobutane-2-sulfonic acid?
The canonical SMILES for azane;1,4-diheptoxy-1,4-dioxobutane-2-sulfonic acid is CCCCCCCOC(=O)CC(C(=O)OCCCCCCC)S(=O)(=O)O.N.
What is the InChIKey of azane;1,4-diheptoxy-1,4-dioxobutane-2-sulfonic acid?
The InChIKey is ZPAWQJQIEFEGPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O7S.H3N/c1-3-5-7-9-11-13-24-17(19)15-16(26(21,22)23)18(20)25-14-12-10-8-6-4-2;/h16H,3-15H2,1-2H3,(H,21,22,23);1H3.
What are the key properties of azane;1,4-diheptoxy-1,4-dioxobutane-2-sulfonic acid?
azane;1,4-diheptoxy-1,4-dioxobutane-2-sulfonic acid has a molecular weight of 411.56 g/mol, XLogP of 3.82, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for azane;1,4-diheptoxy-1,4-dioxobutane-2-sulfonic acid is sourced from PubChem (CID 172862876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).