2-[bis[2-(dodecyldisulfanyl)ethoxy]phosphorylamino]ethyl-trimethylphosphanium

C33H72NO3P2S4+ — CID 71567314

IUPAC2-[bis[2-(dodecyldisulfanyl)ethoxy]phosphorylamino]ethyl-trimethylphosphanium
SMILESCCCCCCCCCCCCSSCCOP(=O)(NCC[P+](C)(C)C)OCCSSCCCCCCCCCCCC
InChIInChI=1S/C33H72NO3P2S4/c1-6-8-10-12-14-16-18-20-22-24-30-40-42-32-27-36-39(35,34-26-29-38(3,4)5)37-28-33-43-41-31-25-23-21-19-17-15-13-11-9-7-2/h6-33H2,1-5H3,(H,34,35)/q+1
InChIKeyJPLLMTRIFMIYBQ-UHFFFAOYSA-N
MW721.16 g/mol
LogP13.23
Rot. Bonds36

About 2-[bis[2-(dodecyldisulfanyl)ethoxy]phosphorylamino]ethyl-trimethylphosphanium

2-[bis[2-(dodecyldisulfanyl)ethoxy]phosphorylamino]ethyl-trimethylphosphanium (PubChem CID 71567314) has the molecular formula C33H72NO3P2S4+ and a molecular weight of 721.16 g/mol. Its IUPAC name is 2-[bis[2-(dodecyldisulfanyl)ethoxy]phosphorylamino]ethyl-trimethylphosphanium.

Molecular Properties

Compound Name2-[bis[2-(dodecyldisulfanyl)ethoxy]phosphorylamino]ethyl-trimethylphosphanium
PubChem CID71567314
Molecular FormulaC33H72NO3P2S4+
Molecular Weight721.16 g/mol
Exact Mass720.39
IUPAC Name2-[bis[2-(dodecyldisulfanyl)ethoxy]phosphorylamino]ethyl-trimethylphosphanium
SMILESCCCCCCCCCCCCSSCCOP(=O)(NCC[P+](C)(C)C)OCCSSCCCCCCCCCCCC
InChIInChI=1S/C33H72NO3P2S4/c1-6-8-10-12-14-16-18-20-22-24-30-40-42-32-27-36-39(35,34-26-29-38(3,4)5)37-28-33-43-41-31-25-23-21-19-17-15-13-11-9-7-2/h6-33H2,1-5H3,(H,34,35)/q+1
InChIKeyJPLLMTRIFMIYBQ-UHFFFAOYSA-N
XLogP13.23
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds36
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.16
LogP ≤ 513.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[bis[2-(dodecyldisulfanyl)ethoxy]phosphorylamino]ethyl-trimethylphosphanium bromide
CID 71567313
2-[bis(10-hexylsulfanyloctadecoxy)phosphorylamino]ethyl-trimethylazanium
CID 126737815
N-diethoxyphosphorylhexadecan-1-amine
CID 22003017
N-didecoxyphosphoryl-N',N'-dimethylpropane-1,3-diamine
CID 169075508
N'-[2-[2-[2-[2-[2-[di(nonadecoxy)phosphorylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethyl]ethane-1,2-diamine
CID 46183974
(Z)-N-didodecoxyphosphoryloctadec-9-en-1-amine
CID 5383989
3-[18-[[2-(dimethylamino)ethylamino]-[9-(3-hydroxypropylsulfanyl)octadecoxy]phosphoryl]oxyoctadecan-9-ylsulfanyl]propan-1-ol
CID 126737832
3-[1-[[2-(dimethylamino)ethylamino]-[9-(3-hydroxypropylsulfanyl)octadecoxy]phosphoryl]oxyoctadecan-9-ylsulfanyl]propan-1-ol
CID 126737830
2-[bis[(Z)-octadec-9-enoxy]phosphinothioylamino]ethyl-trimethylphosphanium
CID 57332833
3-(dioctadecoxyphosphinothioylamino)propyl-trimethylphosphanium
CID 56959054
3-di(tetradecoxy)phosphorylpropyl-trimethylphosphanium
CID 10580713
3-(2-pentadecylsulfanylethylsulfanyl)propyl dihydrogen phosphate
CID 88719644

Frequently Asked Questions

What is the IUPAC name of 2-[bis[2-(dodecyldisulfanyl)ethoxy]phosphorylamino]ethyl-trimethylphosphanium?
The IUPAC name of 2-[bis[2-(dodecyldisulfanyl)ethoxy]phosphorylamino]ethyl-trimethylphosphanium (CID 71567314) is 2-[bis[2-(dodecyldisulfanyl)ethoxy]phosphorylamino]ethyl-trimethylphosphanium.
What is the SMILES notation for 2-[bis[2-(dodecyldisulfanyl)ethoxy]phosphorylamino]ethyl-trimethylphosphanium?
The canonical SMILES for 2-[bis[2-(dodecyldisulfanyl)ethoxy]phosphorylamino]ethyl-trimethylphosphanium is CCCCCCCCCCCCSSCCOP(=O)(NCC[P+](C)(C)C)OCCSSCCCCCCCCCCCC.
What is the InChIKey of 2-[bis[2-(dodecyldisulfanyl)ethoxy]phosphorylamino]ethyl-trimethylphosphanium?
The InChIKey is JPLLMTRIFMIYBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H72NO3P2S4/c1-6-8-10-12-14-16-18-20-22-24-30-40-42-32-27-36-39(35,34-26-29-38(3,4)5)37-28-33-43-41-31-25-23-21-19-17-15-13-11-9-7-2/h6-33H2,1-5H3,(H,34,35)/q+1.
What are the key properties of 2-[bis[2-(dodecyldisulfanyl)ethoxy]phosphorylamino]ethyl-trimethylphosphanium?
2-[bis[2-(dodecyldisulfanyl)ethoxy]phosphorylamino]ethyl-trimethylphosphanium has a molecular weight of 721.16 g/mol, XLogP of 13.23, 36 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis[2-(dodecyldisulfanyl)ethoxy]phosphorylamino]ethyl-trimethylphosphanium is sourced from PubChem (CID 71567314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).