[carboxy-[3-(3-dodecylsulfanylnonan-2-yloxy)propoxy]-hydroxymethyl]-oxophosphanium

C26H52O6PS+ — CID 154131748

IUPAC[carboxy-[3-(3-dodecylsulfanylnonan-2-yloxy)propoxy]-hydroxymethyl]-oxophosphanium
SMILESCCCCCCCCCCCCSC(CCCCCC)C(C)OCCCOC(O)([PH+]=O)C(=O)O
InChIInChI=1S/C26H51O6PS/c1-4-6-8-10-11-12-13-14-15-17-22-34-24(19-16-9-7-5-2)23(3)31-20-18-21-32-26(29,33-30)25(27)28/h23-24,29H,4-22H2,1-3H3,(H,27,28)/p+1
InChIKeyNEJJNOAINVGWLL-UHFFFAOYSA-O
MW523.74 g/mol
LogP7.55
Rot. Bonds26

About [carboxy-[3-(3-dodecylsulfanylnonan-2-yloxy)propoxy]-hydroxymethyl]-oxophosphanium

[carboxy-[3-(3-dodecylsulfanylnonan-2-yloxy)propoxy]-hydroxymethyl]-oxophosphanium (PubChem CID 154131748) has the molecular formula C26H52O6PS+ and a molecular weight of 523.74 g/mol. Its IUPAC name is [carboxy-[3-(3-dodecylsulfanylnonan-2-yloxy)propoxy]-hydroxymethyl]-oxophosphanium.

Molecular Properties

Compound Name[carboxy-[3-(3-dodecylsulfanylnonan-2-yloxy)propoxy]-hydroxymethyl]-oxophosphanium
PubChem CID154131748
Molecular FormulaC26H52O6PS+
Molecular Weight523.74 g/mol
Exact Mass523.32
IUPAC Name[carboxy-[3-(3-dodecylsulfanylnonan-2-yloxy)propoxy]-hydroxymethyl]-oxophosphanium
SMILESCCCCCCCCCCCCSC(CCCCCC)C(C)OCCCOC(O)([PH+]=O)C(=O)O
InChIInChI=1S/C26H51O6PS/c1-4-6-8-10-11-12-13-14-15-17-22-34-24(19-16-9-7-5-2)23(3)31-20-18-21-32-26(29,33-30)25(27)28/h23-24,29H,4-22H2,1-3H3,(H,27,28)/p+1
InChIKeyNEJJNOAINVGWLL-UHFFFAOYSA-O
XLogP7.55
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.74
LogP ≤ 57.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[1-carboxy-1-hydroxy-2-[3-(3-undecylsulfanyldodecan-2-yloxy)propoxy]ethyl]-oxophosphanium
CID 154129234
[carboxy-propoxy-(3-undecylsulfanylundecan-2-yloxy)methyl]-oxophosphanium
CID 150127417
[carboxy-(3-dodecylsulfanylnonan-2-yloxy)-propoxymethyl]-oxophosphanium
CID 150923899
[1-carboxy-1-propoxy-2-(3-undecylsulfanyldecan-2-yloxy)ethyl]-oxophosphanium
CID 172685310
[carboxy-(3-dodecylsulfanylundecan-2-ylperoxy)-propoxymethyl]-oxophosphanium
CID 150057192
[carboxy-propoxy-(3-undecylsulfanylnonan-2-ylperoxy)methyl]-oxophosphanium
CID 150896861
3-decylsulfanyl-2-[3-[3-(3-decylsulfanyldecan-2-yloxy)propoxy]propoxy]decane
CID 142755598
[1-carboxy-1-hydroxy-2-propoxy-2-(3-undecylsulfanylundecan-2-yloxy)ethyl]-oxophosphanium
CID 151051096
3-(3-decylsulfanyldecan-2-yloxy)propyl dihydrogen phosphate
CID 142941541
3-(3-undecylsulfanyldecan-2-yloxy)propyl dihydrogen phosphate
CID 142941544
[1-carboxy-1-hydroxy-2-(3-undecylsulfanylnonan-2-yloxy)ethyl]-oxo-propoxyphosphanium
CID 151725753
3-(3-dodecylsulfanyloctan-2-yloxy)-2-phosphoroso-2-propoxypropanoic acid
CID 172743982

Frequently Asked Questions

What is the IUPAC name of [carboxy-[3-(3-dodecylsulfanylnonan-2-yloxy)propoxy]-hydroxymethyl]-oxophosphanium?
The IUPAC name of [carboxy-[3-(3-dodecylsulfanylnonan-2-yloxy)propoxy]-hydroxymethyl]-oxophosphanium (CID 154131748) is [carboxy-[3-(3-dodecylsulfanylnonan-2-yloxy)propoxy]-hydroxymethyl]-oxophosphanium.
What is the SMILES notation for [carboxy-[3-(3-dodecylsulfanylnonan-2-yloxy)propoxy]-hydroxymethyl]-oxophosphanium?
The canonical SMILES for [carboxy-[3-(3-dodecylsulfanylnonan-2-yloxy)propoxy]-hydroxymethyl]-oxophosphanium is CCCCCCCCCCCCSC(CCCCCC)C(C)OCCCOC(O)([PH+]=O)C(=O)O.
What is the InChIKey of [carboxy-[3-(3-dodecylsulfanylnonan-2-yloxy)propoxy]-hydroxymethyl]-oxophosphanium?
The InChIKey is NEJJNOAINVGWLL-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H51O6PS/c1-4-6-8-10-11-12-13-14-15-17-22-34-24(19-16-9-7-5-2)23(3)31-20-18-21-32-26(29,33-30)25(27)28/h23-24,29H,4-22H2,1-3H3,(H,27,28)/p+1.
What are the key properties of [carboxy-[3-(3-dodecylsulfanylnonan-2-yloxy)propoxy]-hydroxymethyl]-oxophosphanium?
[carboxy-[3-(3-dodecylsulfanylnonan-2-yloxy)propoxy]-hydroxymethyl]-oxophosphanium has a molecular weight of 523.74 g/mol, XLogP of 7.55, 26 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [carboxy-[3-(3-dodecylsulfanylnonan-2-yloxy)propoxy]-hydroxymethyl]-oxophosphanium is sourced from PubChem (CID 154131748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).