diazanium;4-[2-(dodecanoylamino)ethoxy]-4-oxo-3-sulfonatobutanoate

C18H39N3O8S — CID 118856101

IUPACdiazanium;4-[2-(dodecanoylamino)ethoxy]-4-oxo-3-sulfonatobutanoate
SMILESCCCCCCCCCCCC(=O)NCCOC(=O)C(CC(=O)[O-])S(=O)(=O)[O-].[NH4+].[NH4+]
InChIInChI=1S/C18H33NO8S.2H3N/c1-2-3-4-5-6-7-8-9-10-11-16(20)19-12-13-27-18(23)15(14-17(21)22)28(24,25)26;;/h15H,2-14H2,1H3,(H,19,20)(H,21,22)(H,24,25,26);2*1H3
InChIKeyYIHWEBVGAWIVQF-UHFFFAOYSA-N
MW457.59 g/mol
LogP1.37
Rot. Bonds17

About diazanium;4-[2-(dodecanoylamino)ethoxy]-4-oxo-3-sulfonatobutanoate

diazanium;4-[2-(dodecanoylamino)ethoxy]-4-oxo-3-sulfonatobutanoate (PubChem CID 118856101) has the molecular formula C18H39N3O8S and a molecular weight of 457.59 g/mol. Its IUPAC name is diazanium;4-[2-(dodecanoylamino)ethoxy]-4-oxo-3-sulfonatobutanoate.

Molecular Properties

Compound Namediazanium;4-[2-(dodecanoylamino)ethoxy]-4-oxo-3-sulfonatobutanoate
PubChem CID118856101
Molecular FormulaC18H39N3O8S
Molecular Weight457.59 g/mol
Exact Mass457.25
IUPAC Namediazanium;4-[2-(dodecanoylamino)ethoxy]-4-oxo-3-sulfonatobutanoate
SMILESCCCCCCCCCCCC(=O)NCCOC(=O)C(CC(=O)[O-])S(=O)(=O)[O-].[NH4+].[NH4+]
InChIInChI=1S/C18H33NO8S.2H3N/c1-2-3-4-5-6-7-8-9-10-11-16(20)19-12-13-27-18(23)15(14-17(21)22)28(24,25)26;;/h15H,2-14H2,1H3,(H,19,20)(H,21,22)(H,24,25,26);2*1H3
InChIKeyYIHWEBVGAWIVQF-UHFFFAOYSA-N
XLogP1.37
TPSA225.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.59
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-[2-[[(Z)-octadec-9-enoyl]amino]ethoxy]ethoxy]-4-oxo-3-sulfonatobutanoate
CID 6436608
disodium;4-[2-[[(E)-12-hydroxyoctadec-9-enoyl]amino]ethoxy]-4-oxo-3-sulfonatobutanoate
CID 6436984
diazanium;4-dodecoxy-4-oxo-3-sulfonatobutanoate
CID 10386284
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
2-(dodecanoylamino)ethyl 2-aminoacetate
CID 166463267
2-(decanoylamino)ethyl hydrogen sulfate
CID 13257981
1-octadecoxy-4-(octadecylamino)-1,4-dioxobutane-2-sulfonic acid
CID 162507978
sodium;4-dodecoxy-4-oxo-3-sulfobutanoate;ethene
CID 158746745

Frequently Asked Questions

What is the IUPAC name of diazanium;4-[2-(dodecanoylamino)ethoxy]-4-oxo-3-sulfonatobutanoate?
The IUPAC name of diazanium;4-[2-(dodecanoylamino)ethoxy]-4-oxo-3-sulfonatobutanoate (CID 118856101) is diazanium;4-[2-(dodecanoylamino)ethoxy]-4-oxo-3-sulfonatobutanoate.
What is the SMILES notation for diazanium;4-[2-(dodecanoylamino)ethoxy]-4-oxo-3-sulfonatobutanoate?
The canonical SMILES for diazanium;4-[2-(dodecanoylamino)ethoxy]-4-oxo-3-sulfonatobutanoate is CCCCCCCCCCCC(=O)NCCOC(=O)C(CC(=O)[O-])S(=O)(=O)[O-].[NH4+].[NH4+].
What is the InChIKey of diazanium;4-[2-(dodecanoylamino)ethoxy]-4-oxo-3-sulfonatobutanoate?
The InChIKey is YIHWEBVGAWIVQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO8S.2H3N/c1-2-3-4-5-6-7-8-9-10-11-16(20)19-12-13-27-18(23)15(14-17(21)22)28(24,25)26;;/h15H,2-14H2,1H3,(H,19,20)(H,21,22)(H,24,25,26);2*1H3.
What are the key properties of diazanium;4-[2-(dodecanoylamino)ethoxy]-4-oxo-3-sulfonatobutanoate?
diazanium;4-[2-(dodecanoylamino)ethoxy]-4-oxo-3-sulfonatobutanoate has a molecular weight of 457.59 g/mol, XLogP of 1.37, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diazanium;4-[2-(dodecanoylamino)ethoxy]-4-oxo-3-sulfonatobutanoate is sourced from PubChem (CID 118856101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).