3-[18-[[2-(dimethylamino)ethylamino]-[9-(3-hydroxypropylsulfanyl)octadecoxy]phosphoryl]oxyoctadecan-9-ylsulfanyl]propan-1-ol

C46H97N2O5PS2 — CID 126737832

IUPAC3-[18-[[2-(dimethylamino)ethylamino]-[9-(3-hydroxypropylsulfanyl)octadecoxy]phosphoryl]oxyoctadecan-9-ylsulfanyl]propan-1-ol
SMILESCCCCCCCCCC(CCCCCCCCOP(=O)(NCCN(C)C)OCCCCCCCCCC(CCCCCCCC)SCCCO)SCCCO
InChIInChI=1S/C46H97N2O5PS2/c1-5-7-9-11-14-20-26-34-46(56-44-32-40-50)36-28-22-16-18-24-30-42-53-54(51,47-37-38-48(3)4)52-41-29-23-17-13-15-21-27-35-45(55-43-31-39-49)33-25-19-12-10-8-6-2/h45-46,49-50H,5-44H2,1-4H3,(H,47,51)
InChIKeyHALQTNAYGWIGAJ-UHFFFAOYSA-N
MW853.40 g/mol
LogP13.99
Rot. Bonds48

About 3-[18-[[2-(dimethylamino)ethylamino]-[9-(3-hydroxypropylsulfanyl)octadecoxy]phosphoryl]oxyoctadecan-9-ylsulfanyl]propan-1-ol

3-[18-[[2-(dimethylamino)ethylamino]-[9-(3-hydroxypropylsulfanyl)octadecoxy]phosphoryl]oxyoctadecan-9-ylsulfanyl]propan-1-ol (PubChem CID 126737832) has the molecular formula C46H97N2O5PS2 and a molecular weight of 853.40 g/mol. Its IUPAC name is 3-[18-[[2-(dimethylamino)ethylamino]-[9-(3-hydroxypropylsulfanyl)octadecoxy]phosphoryl]oxyoctadecan-9-ylsulfanyl]propan-1-ol.

Molecular Properties

Compound Name3-[18-[[2-(dimethylamino)ethylamino]-[9-(3-hydroxypropylsulfanyl)octadecoxy]phosphoryl]oxyoctadecan-9-ylsulfanyl]propan-1-ol
PubChem CID126737832
Molecular FormulaC46H97N2O5PS2
Molecular Weight853.40 g/mol
Exact Mass852.66
IUPAC Name3-[18-[[2-(dimethylamino)ethylamino]-[9-(3-hydroxypropylsulfanyl)octadecoxy]phosphoryl]oxyoctadecan-9-ylsulfanyl]propan-1-ol
SMILESCCCCCCCCCC(CCCCCCCCOP(=O)(NCCN(C)C)OCCCCCCCCCC(CCCCCCCC)SCCCO)SCCCO
InChIInChI=1S/C46H97N2O5PS2/c1-5-7-9-11-14-20-26-34-46(56-44-32-40-50)36-28-22-16-18-24-30-42-53-54(51,47-37-38-48(3)4)52-41-29-23-17-13-15-21-27-35-45(55-43-31-39-49)33-25-19-12-10-8-6-2/h45-46,49-50H,5-44H2,1-4H3,(H,47,51)
InChIKeyHALQTNAYGWIGAJ-UHFFFAOYSA-N
XLogP13.99
TPSA91.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds48
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.40
LogP ≤ 513.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[18-[[2-(dimethylamino)ethylamino]-[9-(3-hydroxypropylsulfanyl)octadecoxy]phosphoryl]oxyoctadecan-9-ylsulfanyl]propan-1-ol with MolForge

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Related Compounds

3-[1-[[2-(dimethylamino)ethylamino]-[9-(3-hydroxypropylsulfanyl)octadecoxy]phosphoryl]oxyoctadecan-9-ylsulfanyl]propan-1-ol
CID 126737830
N-didecoxyphosphoryl-N',N'-dimethylpropane-1,3-diamine
CID 169075508
2-[bis(10-hexylsulfanyloctadecoxy)phosphorylamino]ethyl-trimethylazanium
CID 126737815
heptadecan-9-yl 8-[[3-(dimethylamino)propylamino]-(8-heptadecan-9-yloxy-8-oxooctoxy)phosphoryl]oxyoctanoate
CID 166006076
2-[2-[bis(2-hexyldecoxy)phosphorylamino]ethyl-methylamino]ethanol
CID 166006071
2-[bis(9-benzylsulfanyloctadecoxy)phosphorylamino]ethyl-methanidyl-dimethylazanium
CID 140910818
(Z)-N-didodecoxyphosphoryloctadec-9-en-1-amine
CID 5383989
2-[bis[2-(dodecyldisulfanyl)ethoxy]phosphorylamino]ethyl-trimethylphosphanium
CID 71567314
N'-[2-[2-[2-[2-[2-[di(nonadecoxy)phosphorylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethyl]ethane-1,2-diamine
CID 46183974
6-butylsulfanyldodecane
CID 137401964
2-(dimethylamino)ethyl ditetradecyl phosphate
CID 170237074
1-[2-(dimethylamino)ethylamino]heptan-1-ol
CID 147069081

Frequently Asked Questions

What is the IUPAC name of 3-[18-[[2-(dimethylamino)ethylamino]-[9-(3-hydroxypropylsulfanyl)octadecoxy]phosphoryl]oxyoctadecan-9-ylsulfanyl]propan-1-ol?
The IUPAC name of 3-[18-[[2-(dimethylamino)ethylamino]-[9-(3-hydroxypropylsulfanyl)octadecoxy]phosphoryl]oxyoctadecan-9-ylsulfanyl]propan-1-ol (CID 126737832) is 3-[18-[[2-(dimethylamino)ethylamino]-[9-(3-hydroxypropylsulfanyl)octadecoxy]phosphoryl]oxyoctadecan-9-ylsulfanyl]propan-1-ol.
What is the SMILES notation for 3-[18-[[2-(dimethylamino)ethylamino]-[9-(3-hydroxypropylsulfanyl)octadecoxy]phosphoryl]oxyoctadecan-9-ylsulfanyl]propan-1-ol?
The canonical SMILES for 3-[18-[[2-(dimethylamino)ethylamino]-[9-(3-hydroxypropylsulfanyl)octadecoxy]phosphoryl]oxyoctadecan-9-ylsulfanyl]propan-1-ol is CCCCCCCCCC(CCCCCCCCOP(=O)(NCCN(C)C)OCCCCCCCCCC(CCCCCCCC)SCCCO)SCCCO.
What is the InChIKey of 3-[18-[[2-(dimethylamino)ethylamino]-[9-(3-hydroxypropylsulfanyl)octadecoxy]phosphoryl]oxyoctadecan-9-ylsulfanyl]propan-1-ol?
The InChIKey is HALQTNAYGWIGAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H97N2O5PS2/c1-5-7-9-11-14-20-26-34-46(56-44-32-40-50)36-28-22-16-18-24-30-42-53-54(51,47-37-38-48(3)4)52-41-29-23-17-13-15-21-27-35-45(55-43-31-39-49)33-25-19-12-10-8-6-2/h45-46,49-50H,5-44H2,1-4H3,(H,47,51).
What are the key properties of 3-[18-[[2-(dimethylamino)ethylamino]-[9-(3-hydroxypropylsulfanyl)octadecoxy]phosphoryl]oxyoctadecan-9-ylsulfanyl]propan-1-ol?
3-[18-[[2-(dimethylamino)ethylamino]-[9-(3-hydroxypropylsulfanyl)octadecoxy]phosphoryl]oxyoctadecan-9-ylsulfanyl]propan-1-ol has a molecular weight of 853.40 g/mol, XLogP of 13.99, 48 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[18-[[2-(dimethylamino)ethylamino]-[9-(3-hydroxypropylsulfanyl)octadecoxy]phosphoryl]oxyoctadecan-9-ylsulfanyl]propan-1-ol is sourced from PubChem (CID 126737832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).