2-[bis(10-hexylsulfanyloctadecoxy)phosphorylamino]ethyl-trimethylazanium

C53H112N2O3PS2+ — CID 126737815

IUPAC2-[bis(10-hexylsulfanyloctadecoxy)phosphorylamino]ethyl-trimethylazanium
SMILESCCCCCCCCC(CCCCCCCCCOP(=O)(NCC[N+](C)(C)C)OCCCCCCCCCC(CCCCCCCC)SCCCCCC)SCCCCCC
InChIInChI=1S/C53H112N2O3PS2/c1-8-12-16-20-28-34-42-52(60-50-40-18-14-10-3)44-36-30-24-22-26-32-38-48-57-59(56,54-46-47-55(5,6)7)58-49-39-33-27-23-25-31-37-45-53(61-51-41-19-15-11-4)43-35-29-21-17-13-9-2/h52-53H,8-51H2,1-7H3,(H,54,56)/q+1
InChIKeyGQBPLVKUCRYXHI-UHFFFAOYSA-N
MW920.60 g/mol
LogP18.53
Rot. Bonds52

About 2-[bis(10-hexylsulfanyloctadecoxy)phosphorylamino]ethyl-trimethylazanium

2-[bis(10-hexylsulfanyloctadecoxy)phosphorylamino]ethyl-trimethylazanium (PubChem CID 126737815) has the molecular formula C53H112N2O3PS2+ and a molecular weight of 920.60 g/mol. Its IUPAC name is 2-[bis(10-hexylsulfanyloctadecoxy)phosphorylamino]ethyl-trimethylazanium.

Molecular Properties

Compound Name2-[bis(10-hexylsulfanyloctadecoxy)phosphorylamino]ethyl-trimethylazanium
PubChem CID126737815
Molecular FormulaC53H112N2O3PS2+
Molecular Weight920.60 g/mol
Exact Mass919.78
IUPAC Name2-[bis(10-hexylsulfanyloctadecoxy)phosphorylamino]ethyl-trimethylazanium
SMILESCCCCCCCCC(CCCCCCCCCOP(=O)(NCC[N+](C)(C)C)OCCCCCCCCCC(CCCCCCCC)SCCCCCC)SCCCCCC
InChIInChI=1S/C53H112N2O3PS2/c1-8-12-16-20-28-34-42-52(60-50-40-18-14-10-3)44-36-30-24-22-26-32-38-48-57-59(56,54-46-47-55(5,6)7)58-49-39-33-27-23-25-31-37-45-53(61-51-41-19-15-11-4)43-35-29-21-17-13-9-2/h52-53H,8-51H2,1-7H3,(H,54,56)/q+1
InChIKeyGQBPLVKUCRYXHI-UHFFFAOYSA-N
XLogP18.53
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds52
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500920.60
LogP ≤ 518.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

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(9-benzylsulfanyloctadecoxy)phosphorylamino]ethyl-methanidyl-dimethylazanium
CID 140910818
2-[[hydroxy(tetradecoxy)phosphoryl]amino]ethyl-trimethylazanium
CID 44574643
2-[bis[2-(dodecyldisulfanyl)ethoxy]phosphorylamino]ethyl-trimethylphosphanium
CID 71567314
2-[bis[2-(dodecyldisulfanyl)ethoxy]phosphorylamino]ethyl-trimethylphosphanium bromide
CID 71567313
2-[hydroxy-(3-octoxy-2-octylsulfanylpropoxy)phosphoryl]oxyethyl-trimethylazanium
CID 10097395
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
6-butylsulfanyldodecane
CID 137401964
trimethyl-[2-[[propoxy-[2-(trimethylazaniumyl)ethylamino]phosphoryl]amino]ethyl]azanium dibromide
CID 29468

Frequently Asked Questions

What is the IUPAC name of 2-[bis(10-hexylsulfanyloctadecoxy)phosphorylamino]ethyl-trimethylazanium?
The IUPAC name of 2-[bis(10-hexylsulfanyloctadecoxy)phosphorylamino]ethyl-trimethylazanium (CID 126737815) is 2-[bis(10-hexylsulfanyloctadecoxy)phosphorylamino]ethyl-trimethylazanium.
What is the SMILES notation for 2-[bis(10-hexylsulfanyloctadecoxy)phosphorylamino]ethyl-trimethylazanium?
The canonical SMILES for 2-[bis(10-hexylsulfanyloctadecoxy)phosphorylamino]ethyl-trimethylazanium is CCCCCCCCC(CCCCCCCCCOP(=O)(NCC[N+](C)(C)C)OCCCCCCCCCC(CCCCCCCC)SCCCCCC)SCCCCCC.
What is the InChIKey of 2-[bis(10-hexylsulfanyloctadecoxy)phosphorylamino]ethyl-trimethylazanium?
The InChIKey is GQBPLVKUCRYXHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H112N2O3PS2/c1-8-12-16-20-28-34-42-52(60-50-40-18-14-10-3)44-36-30-24-22-26-32-38-48-57-59(56,54-46-47-55(5,6)7)58-49-39-33-27-23-25-31-37-45-53(61-51-41-19-15-11-4)43-35-29-21-17-13-9-2/h52-53H,8-51H2,1-7H3,(H,54,56)/q+1.
What are the key properties of 2-[bis(10-hexylsulfanyloctadecoxy)phosphorylamino]ethyl-trimethylazanium?
2-[bis(10-hexylsulfanyloctadecoxy)phosphorylamino]ethyl-trimethylazanium has a molecular weight of 920.60 g/mol, XLogP of 18.53, 52 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(10-hexylsulfanyloctadecoxy)phosphorylamino]ethyl-trimethylazanium is sourced from PubChem (CID 126737815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).