diazanium;4-dodecoxy-4-oxo-3-sulfonatobutanoate

C16H36N2O7S — CID 10386284

IUPACdiazanium;4-dodecoxy-4-oxo-3-sulfonatobutanoate
SMILESCCCCCCCCCCCCOC(=O)C(CC(=O)[O-])S(=O)(=O)[O-].[NH4+].[NH4+]
InChIInChI=1S/C16H30O7S.2H3N/c1-2-3-4-5-6-7-8-9-10-11-12-23-16(19)14(13-15(17)18)24(20,21)22;;/h14H,2-13H2,1H3,(H,17,18)(H,20,21,22);2*1H3
InChIKeyJEHRUGGEKCUXBY-UHFFFAOYSA-N
MW400.54 g/mol
LogP2.26
Rot. Bonds15

About diazanium;4-dodecoxy-4-oxo-3-sulfonatobutanoate

diazanium;4-dodecoxy-4-oxo-3-sulfonatobutanoate (PubChem CID 10386284) has the molecular formula C16H36N2O7S and a molecular weight of 400.54 g/mol. Its IUPAC name is diazanium;4-dodecoxy-4-oxo-3-sulfonatobutanoate.

Molecular Properties

Compound Namediazanium;4-dodecoxy-4-oxo-3-sulfonatobutanoate
PubChem CID10386284
Molecular FormulaC16H36N2O7S
Molecular Weight400.54 g/mol
Exact Mass400.22
IUPAC Namediazanium;4-dodecoxy-4-oxo-3-sulfonatobutanoate
SMILESCCCCCCCCCCCCOC(=O)C(CC(=O)[O-])S(=O)(=O)[O-].[NH4+].[NH4+]
InChIInChI=1S/C16H30O7S.2H3N/c1-2-3-4-5-6-7-8-9-10-11-12-23-16(19)14(13-15(17)18)24(20,21)22;;/h14H,2-13H2,1H3,(H,17,18)(H,20,21,22);2*1H3
InChIKeyJEHRUGGEKCUXBY-UHFFFAOYSA-N
XLogP2.26
TPSA196.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 52.26
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'}

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Related Compounds

disodium;4-(2-dodecoxyethoxy)-4-oxo-3-sulfonatobutanoate
CID 53428491
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 4-decoxy-4-oxo-3-sulfobutanoate
CID 161399413
sodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonate;silane
CID 173418135
sodium;4-dodecoxy-4-oxo-3-sulfobutanoate;ethene
CID 158746745
diazanium;4-[2-(dodecanoylamino)ethoxy]-4-oxo-3-sulfonatobutanoate
CID 118856101
sodium 1-hexoxy-1-oxotetradecane-2-sulfonate
CID 101190657
sodium;4-dodecoxy-4-oxo-3-sulfobutanoate;ethane-1,2-diol;prop-1-ene
CID 173494370
(3S)-3-amino-4-hexoxy-4-oxobutanoate
CID 71371334
azanium 1,4-bis(7-methyloctoxy)-1,4-dioxobutane-2-sulfonate
CID 159705596
disodium bis(4-dodecoxy-4-oxo-3-(sulfomethyl)butanoate)
CID 158166857

Frequently Asked Questions

What is the IUPAC name of diazanium;4-dodecoxy-4-oxo-3-sulfonatobutanoate?
The IUPAC name of diazanium;4-dodecoxy-4-oxo-3-sulfonatobutanoate (CID 10386284) is diazanium;4-dodecoxy-4-oxo-3-sulfonatobutanoate.
What is the SMILES notation for diazanium;4-dodecoxy-4-oxo-3-sulfonatobutanoate?
The canonical SMILES for diazanium;4-dodecoxy-4-oxo-3-sulfonatobutanoate is CCCCCCCCCCCCOC(=O)C(CC(=O)[O-])S(=O)(=O)[O-].[NH4+].[NH4+].
What is the InChIKey of diazanium;4-dodecoxy-4-oxo-3-sulfonatobutanoate?
The InChIKey is JEHRUGGEKCUXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O7S.2H3N/c1-2-3-4-5-6-7-8-9-10-11-12-23-16(19)14(13-15(17)18)24(20,21)22;;/h14H,2-13H2,1H3,(H,17,18)(H,20,21,22);2*1H3.
What are the key properties of diazanium;4-dodecoxy-4-oxo-3-sulfonatobutanoate?
diazanium;4-dodecoxy-4-oxo-3-sulfonatobutanoate has a molecular weight of 400.54 g/mol, XLogP of 2.26, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diazanium;4-dodecoxy-4-oxo-3-sulfonatobutanoate is sourced from PubChem (CID 10386284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).