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

C33H72BrNO3P2S4 — CID 71567313

IUPAC2-[bis[2-(dodecyldisulfanyl)ethoxy]phosphorylamino]ethyl-trimethylphosphanium bromide
SMILESCCCCCCCCCCCCSSCCOP(=O)(NCC[P+](C)(C)C)OCCSSCCCCCCCCCCCC.[Br-]
InChIInChI=1S/C33H72NO3P2S4.BrH/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);1H/q+1;/p-1
InChIKeyGDZRWLVOMYXMGJ-UHFFFAOYSA-M
MW801.06 g/mol
LogP10.23
Rot. Bonds36

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

2-[bis[2-(dodecyldisulfanyl)ethoxy]phosphorylamino]ethyl-trimethylphosphanium bromide (PubChem CID 71567313) has the molecular formula C33H72BrNO3P2S4 and a molecular weight of 801.06 g/mol. Its IUPAC name is 2-[bis[2-(dodecyldisulfanyl)ethoxy]phosphorylamino]ethyl-trimethylphosphanium bromide.

Molecular Properties

Compound Name2-[bis[2-(dodecyldisulfanyl)ethoxy]phosphorylamino]ethyl-trimethylphosphanium bromide
PubChem CID71567313
Molecular FormulaC33H72BrNO3P2S4
Molecular Weight801.06 g/mol
Exact Mass799.31
IUPAC Name2-[bis[2-(dodecyldisulfanyl)ethoxy]phosphorylamino]ethyl-trimethylphosphanium bromide
SMILESCCCCCCCCCCCCSSCCOP(=O)(NCC[P+](C)(C)C)OCCSSCCCCCCCCCCCC.[Br-]
InChIInChI=1S/C33H72NO3P2S4.BrH/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);1H/q+1;/p-1
InChIKeyGDZRWLVOMYXMGJ-UHFFFAOYSA-M
XLogP10.23
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds36
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.06
LogP ≤ 510.23
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
CID 71567314
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 bromide?
The IUPAC name of 2-[bis[2-(dodecyldisulfanyl)ethoxy]phosphorylamino]ethyl-trimethylphosphanium bromide (CID 71567313) is 2-[bis[2-(dodecyldisulfanyl)ethoxy]phosphorylamino]ethyl-trimethylphosphanium bromide.
What is the SMILES notation for 2-[bis[2-(dodecyldisulfanyl)ethoxy]phosphorylamino]ethyl-trimethylphosphanium bromide?
The canonical SMILES for 2-[bis[2-(dodecyldisulfanyl)ethoxy]phosphorylamino]ethyl-trimethylphosphanium bromide is CCCCCCCCCCCCSSCCOP(=O)(NCC[P+](C)(C)C)OCCSSCCCCCCCCCCCC.[Br-].
What is the InChIKey of 2-[bis[2-(dodecyldisulfanyl)ethoxy]phosphorylamino]ethyl-trimethylphosphanium bromide?
The InChIKey is GDZRWLVOMYXMGJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H72NO3P2S4.BrH/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);1H/q+1;/p-1.
What are the key properties of 2-[bis[2-(dodecyldisulfanyl)ethoxy]phosphorylamino]ethyl-trimethylphosphanium bromide?
2-[bis[2-(dodecyldisulfanyl)ethoxy]phosphorylamino]ethyl-trimethylphosphanium bromide has a molecular weight of 801.06 g/mol, XLogP of 10.23, 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 bromide is sourced from PubChem (CID 71567313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).