2-[dimethyl(4-sulfanylbutyl)azaniumyl]ethyl hydrogen phosphate

C8H20NO4PS — CID 118588471

IUPAC2-[dimethyl(4-sulfanylbutyl)azaniumyl]ethyl hydrogen phosphate
SMILESC[N+](C)(CCCCS)CCOP(=O)([O-])O
InChIInChI=1S/C8H20NO4PS/c1-9(2,5-3-4-8-15)6-7-13-14(10,11)12/h3-8H2,1-2H3,(H2-,10,11,12,15)
InChIKeyFIVHWOKSYQVWCT-UHFFFAOYSA-N
MW257.29 g/mol
LogP0.25
Rot. Bonds8

About 2-[dimethyl(4-sulfanylbutyl)azaniumyl]ethyl hydrogen phosphate

2-[dimethyl(4-sulfanylbutyl)azaniumyl]ethyl hydrogen phosphate (PubChem CID 118588471) has the molecular formula C8H20NO4PS and a molecular weight of 257.29 g/mol. Its IUPAC name is 2-[dimethyl(4-sulfanylbutyl)azaniumyl]ethyl hydrogen phosphate.

Molecular Properties

Compound Name2-[dimethyl(4-sulfanylbutyl)azaniumyl]ethyl hydrogen phosphate
PubChem CID118588471
Molecular FormulaC8H20NO4PS
Molecular Weight257.29 g/mol
Exact Mass257.09
IUPAC Name2-[dimethyl(4-sulfanylbutyl)azaniumyl]ethyl hydrogen phosphate
SMILESC[N+](C)(CCCCS)CCOP(=O)([O-])O
InChIInChI=1S/C8H20NO4PS/c1-9(2,5-3-4-8-15)6-7-13-14(10,11)12/h3-8H2,1-2H3,(H2-,10,11,12,15)
InChIKeyFIVHWOKSYQVWCT-UHFFFAOYSA-N
XLogP0.25
TPSA69.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

dimethyl-(2-phosphonooxyethyl)-(4-sulfanylbutyl)azanium
CID 118588472
2-(trimethylazaniumyl)ethyl hydrogen phosphate;hydrate
CID 90410935
2-[3-(6-aminohexylamino)propyl-dimethylazaniumyl]ethyl hydrogen phosphate
CID 175114153
2-[dimethyl(tetradecyl)azaniumyl]ethyl propyl phosphate
CID 118731022
2-[hydroxy(11-sulfanylundecoxy)phosphoryl]oxyethyl-trimethylazanium
CID 100986698
2-[dimethyl(octyl)azaniumyl]ethyl propyl phosphate
CID 59911820
2-[hexyl(dimethyl)azaniumyl]ethyl undecyl phosphate
CID 118731034
2-[hexadecoxy(hydroxy)phosphoryl]oxyethyl-hexadecyl-dimethylazanium
CID 71587939
hexadecyl 2-[hexyl(dimethyl)azaniumyl]ethyl phosphate
CID 45487018
2-[2-[5-hydroxy-6-[4-(2-hydroxy-3-methoxypropoxy)butoxy]hexoxy]ethyl-dimethylazaniumyl]ethyl hydrogen phosphate
CID 159389303
dihydrogen phosphate;dodecyl-dimethyl-nonylazanium
CID 122481275
decyl-dimethyl-octylazanium;dihydrogen phosphate
CID 122481601

Frequently Asked Questions

What is the IUPAC name of 2-[dimethyl(4-sulfanylbutyl)azaniumyl]ethyl hydrogen phosphate?
The IUPAC name of 2-[dimethyl(4-sulfanylbutyl)azaniumyl]ethyl hydrogen phosphate (CID 118588471) is 2-[dimethyl(4-sulfanylbutyl)azaniumyl]ethyl hydrogen phosphate.
What is the SMILES notation for 2-[dimethyl(4-sulfanylbutyl)azaniumyl]ethyl hydrogen phosphate?
The canonical SMILES for 2-[dimethyl(4-sulfanylbutyl)azaniumyl]ethyl hydrogen phosphate is C[N+](C)(CCCCS)CCOP(=O)([O-])O.
What is the InChIKey of 2-[dimethyl(4-sulfanylbutyl)azaniumyl]ethyl hydrogen phosphate?
The InChIKey is FIVHWOKSYQVWCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H20NO4PS/c1-9(2,5-3-4-8-15)6-7-13-14(10,11)12/h3-8H2,1-2H3,(H2-,10,11,12,15).
What are the key properties of 2-[dimethyl(4-sulfanylbutyl)azaniumyl]ethyl hydrogen phosphate?
2-[dimethyl(4-sulfanylbutyl)azaniumyl]ethyl hydrogen phosphate has a molecular weight of 257.29 g/mol, XLogP of 0.25, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[dimethyl(4-sulfanylbutyl)azaniumyl]ethyl hydrogen phosphate is sourced from PubChem (CID 118588471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).