[4-(decylamino)-4-oxobutyl] hydrogen sulfate

C14H29NO5S — CID 10881849

IUPAC[4-(decylamino)-4-oxobutyl] hydrogen sulfate
SMILESCCCCCCCCCCNC(=O)CCCOS(=O)(=O)O
InChIInChI=1S/C14H29NO5S/c1-2-3-4-5-6-7-8-9-12-15-14(16)11-10-13-20-21(17,18)19/h2-13H2,1H3,(H,15,16)(H,17,18,19)
InChIKeyLQPXSYPFHZXAPX-UHFFFAOYSA-N
MW323.46 g/mol
LogP2.84
Rot. Bonds14

About [4-(decylamino)-4-oxobutyl] hydrogen sulfate

[4-(decylamino)-4-oxobutyl] hydrogen sulfate (PubChem CID 10881849) has the molecular formula C14H29NO5S and a molecular weight of 323.46 g/mol. Its IUPAC name is [4-(decylamino)-4-oxobutyl] hydrogen sulfate.

Molecular Properties

Compound Name[4-(decylamino)-4-oxobutyl] hydrogen sulfate
PubChem CID10881849
Molecular FormulaC14H29NO5S
Molecular Weight323.46 g/mol
Exact Mass323.18
IUPAC Name[4-(decylamino)-4-oxobutyl] hydrogen sulfate
SMILESCCCCCCCCCCNC(=O)CCCOS(=O)(=O)O
InChIInChI=1S/C14H29NO5S/c1-2-3-4-5-6-7-8-9-12-15-14(16)11-10-13-20-21(17,18)19/h2-13H2,1H3,(H,15,16)(H,17,18,19)
InChIKeyLQPXSYPFHZXAPX-UHFFFAOYSA-N
XLogP2.84
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-(decanoylamino)ethyl hydrogen sulfate
CID 13257981
CID 170842909
CID 170842909
2-[2-[2-(dodecanoylamino)ethoxy]ethoxy]ethyl hydrogen sulfate
CID 165390328
N-[4-(heptanoylamino)butyl]heptanamide
CID 3363703
N'-heptyl-N-hexylpentanediamide
CID 154688669
N-dodecylhexanamide
CID 3362981
N,N'-dihexadecyldecanediamide
CID 17080069
N-[8-(dodecanoylamino)octyl]dodecanamide
CID 3273664
N-[6-(pentadecanoylamino)hexyl]pentadecanamide
CID 102117556
N-tetradecylpentanamide
CID 87172595
N-[8-(heptanoylamino)octyl]heptanamide
CID 3252783
N-octadecyloctanamide
CID 5161729

Frequently Asked Questions

What is the IUPAC name of [4-(decylamino)-4-oxobutyl] hydrogen sulfate?
The IUPAC name of [4-(decylamino)-4-oxobutyl] hydrogen sulfate (CID 10881849) is [4-(decylamino)-4-oxobutyl] hydrogen sulfate.
What is the SMILES notation for [4-(decylamino)-4-oxobutyl] hydrogen sulfate?
The canonical SMILES for [4-(decylamino)-4-oxobutyl] hydrogen sulfate is CCCCCCCCCCNC(=O)CCCOS(=O)(=O)O.
What is the InChIKey of [4-(decylamino)-4-oxobutyl] hydrogen sulfate?
The InChIKey is LQPXSYPFHZXAPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NO5S/c1-2-3-4-5-6-7-8-9-12-15-14(16)11-10-13-20-21(17,18)19/h2-13H2,1H3,(H,15,16)(H,17,18,19).
What are the key properties of [4-(decylamino)-4-oxobutyl] hydrogen sulfate?
[4-(decylamino)-4-oxobutyl] hydrogen sulfate has a molecular weight of 323.46 g/mol, XLogP of 2.84, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(decylamino)-4-oxobutyl] hydrogen sulfate is sourced from PubChem (CID 10881849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).