2-[hydroxy(11-sulfanylundecoxy)phosphoryl]oxyethyl-trimethylazanium

C16H37NO4PS+ — CID 100986698

IUPAC2-[hydroxy(11-sulfanylundecoxy)phosphoryl]oxyethyl-trimethylazanium
SMILESC[N+](C)(C)CCOP(=O)(O)OCCCCCCCCCCCS
InChIInChI=1S/C16H36NO4PS/c1-17(2,3)13-15-21-22(18,19)20-14-11-9-7-5-4-6-8-10-12-16-23/h4-16H2,1-3H3,(H-,18,19,23)/p+1
InChIKeyALMZRUAVIYKJCI-UHFFFAOYSA-O
MW370.52 g/mol
LogP4.27
Rot. Bonds16

About 2-[hydroxy(11-sulfanylundecoxy)phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy(11-sulfanylundecoxy)phosphoryl]oxyethyl-trimethylazanium (PubChem CID 100986698) has the molecular formula C16H37NO4PS+ and a molecular weight of 370.52 g/mol. Its IUPAC name is 2-[hydroxy(11-sulfanylundecoxy)phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[hydroxy(11-sulfanylundecoxy)phosphoryl]oxyethyl-trimethylazanium
PubChem CID100986698
Molecular FormulaC16H37NO4PS+
Molecular Weight370.52 g/mol
Exact Mass370.22
IUPAC Name2-[hydroxy(11-sulfanylundecoxy)phosphoryl]oxyethyl-trimethylazanium
SMILESC[N+](C)(C)CCOP(=O)(O)OCCCCCCCCCCCS
InChIInChI=1S/C16H36NO4PS/c1-17(2,3)13-15-21-22(18,19)20-14-11-9-7-5-4-6-8-10-12-16-23/h4-16H2,1-3H3,(H-,18,19,23)/p+1
InChIKeyALMZRUAVIYKJCI-UHFFFAOYSA-O
XLogP4.27
TPSA55.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 54.27
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

2-[hydroxy-[2-[2-(12-sulfanyldodecoxy)ethoxy]ethoxy]phosphoryl]oxyethyl-trimethylazanium
CID 101469769
2-[hydroxy(4-hydroxybutoxy)phosphoryl]oxyethyl-trimethylazanium
CID 91588858
3-[hydroxy(octadecoxy)phosphoryl]oxypropyl-trimethylazanium
CID 58922759
3-[hexadecoxy(hydroxy)phosphoryl]oxypropyl-trimethylazanium
CID 23641649
2-[hexadec-11-enoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
CID 85060320
2-[hydroxy-[(Z)-nonadec-10-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 11744356
3,3-dimethylbutyl 6-sulfanylhexyl hydrogen phosphate
CID 158363814
2-[2-decoxyethoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
CID 134978238
2-[hydroxy-[5-(2-methylprop-2-enoyloxy)pentoxy]phosphoryl]oxyethyl-trimethylazanium
CID 19378254
2-[hydroxy(9-prop-2-enoyloxynonoxy)phosphoryl]oxyethyl-trimethylazanium
CID 87337635
2-[5-(2-adamantyl)pentoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 10068811
2-[[(2R)-2,3-bis(11-sulfanylundecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 22841545

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy(11-sulfanylundecoxy)phosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[hydroxy(11-sulfanylundecoxy)phosphoryl]oxyethyl-trimethylazanium (CID 100986698) is 2-[hydroxy(11-sulfanylundecoxy)phosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[hydroxy(11-sulfanylundecoxy)phosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[hydroxy(11-sulfanylundecoxy)phosphoryl]oxyethyl-trimethylazanium is C[N+](C)(C)CCOP(=O)(O)OCCCCCCCCCCCS.
What is the InChIKey of 2-[hydroxy(11-sulfanylundecoxy)phosphoryl]oxyethyl-trimethylazanium?
The InChIKey is ALMZRUAVIYKJCI-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H36NO4PS/c1-17(2,3)13-15-21-22(18,19)20-14-11-9-7-5-4-6-8-10-12-16-23/h4-16H2,1-3H3,(H-,18,19,23)/p+1.
What are the key properties of 2-[hydroxy(11-sulfanylundecoxy)phosphoryl]oxyethyl-trimethylazanium?
2-[hydroxy(11-sulfanylundecoxy)phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 370.52 g/mol, XLogP of 4.27, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy(11-sulfanylundecoxy)phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 100986698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).