dimethyl-(2-phosphonooxyethyl)-(4-sulfanylbutyl)azanium

C8H21NO4PS+ — CID 118588472

IUPACdimethyl-(2-phosphonooxyethyl)-(4-sulfanylbutyl)azanium
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)/p+1
InChIKeyFIVHWOKSYQVWCT-UHFFFAOYSA-O
MW258.30 g/mol
LogP0.88
Rot. Bonds8

About dimethyl-(2-phosphonooxyethyl)-(4-sulfanylbutyl)azanium

dimethyl-(2-phosphonooxyethyl)-(4-sulfanylbutyl)azanium (PubChem CID 118588472) has the molecular formula C8H21NO4PS+ and a molecular weight of 258.30 g/mol. Its IUPAC name is dimethyl-(2-phosphonooxyethyl)-(4-sulfanylbutyl)azanium.

Molecular Properties

Compound Namedimethyl-(2-phosphonooxyethyl)-(4-sulfanylbutyl)azanium
PubChem CID118588472
Molecular FormulaC8H21NO4PS+
Molecular Weight258.30 g/mol
Exact Mass258.09
IUPAC Namedimethyl-(2-phosphonooxyethyl)-(4-sulfanylbutyl)azanium
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)/p+1
InChIKeyFIVHWOKSYQVWCT-UHFFFAOYSA-O
XLogP0.88
TPSA66.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

2-[dimethyl(4-sulfanylbutyl)azaniumyl]ethyl hydrogen phosphate
CID 118588471
34-sulfanyltetratriacontyl dihydrogen phosphate
CID 87681272
2-[hydroxy(11-sulfanylundecoxy)phosphoryl]oxyethyl-trimethylazanium
CID 100986698
2-[hexadecoxy(hydroxy)phosphoryl]oxyethyl-hexadecyl-dimethylazanium
CID 71587939
trimethyl(2-phosphonooxyethyl)azanium;chloride;hydrochloride
CID 87786144
fluoro-dimethyl-(2-phosphonooxyethyl)azanium
CID 88909319
calcium;sodium;hydride;trimethyl(2-phosphonooxyethyl)azanium
CID 174453960
ethane-1,2-diol;trimethyl(2-phosphonooxyethyl)azanium
CID 87302200
2-[hydroxy-[2-[2-(12-sulfanyldodecoxy)ethoxy]ethoxy]phosphoryl]oxyethyl-trimethylazanium
CID 101469769
2-[dimethyl(octyl)azaniumyl]ethyl propyl phosphate
CID 59911820
2-[dimethyl(tetradecyl)azaniumyl]ethyl propyl phosphate
CID 118731022
methyl(6-sulfanylhexoxy)phosphinic acid
CID 59539997

Frequently Asked Questions

What is the IUPAC name of dimethyl-(2-phosphonooxyethyl)-(4-sulfanylbutyl)azanium?
The IUPAC name of dimethyl-(2-phosphonooxyethyl)-(4-sulfanylbutyl)azanium (CID 118588472) is dimethyl-(2-phosphonooxyethyl)-(4-sulfanylbutyl)azanium.
What is the SMILES notation for dimethyl-(2-phosphonooxyethyl)-(4-sulfanylbutyl)azanium?
The canonical SMILES for dimethyl-(2-phosphonooxyethyl)-(4-sulfanylbutyl)azanium is C[N+](C)(CCCCS)CCOP(=O)(O)O.
What is the InChIKey of dimethyl-(2-phosphonooxyethyl)-(4-sulfanylbutyl)azanium?
The InChIKey is FIVHWOKSYQVWCT-UHFFFAOYSA-O. 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)/p+1.
What are the key properties of dimethyl-(2-phosphonooxyethyl)-(4-sulfanylbutyl)azanium?
dimethyl-(2-phosphonooxyethyl)-(4-sulfanylbutyl)azanium has a molecular weight of 258.30 g/mol, XLogP of 0.88, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-(2-phosphonooxyethyl)-(4-sulfanylbutyl)azanium is sourced from PubChem (CID 118588472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).