2-[[3-dodeca-1,3,5,7,9,11-hexaynylsulfanyl-2-[8-(3-oxobutanoyloxy)octoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C32H41NO8PS+ — CID 59409846

IUPAC2-[[3-dodeca-1,3,5,7,9,11-hexaynylsulfanyl-2-[8-(3-oxobutanoyloxy)octoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESC#CC#CC#CC#CC#CC#CSCC(COP(=O)(O)OCC[N+](C)(C)C)OCCCCCCCCOC(=O)CC(C)=O
InChIInChI=1S/C32H40NO8PS/c1-6-7-8-9-10-11-12-15-18-21-26-43-29-31(28-41-42(36,37)40-25-22-33(3,4)5)38-23-19-16-13-14-17-20-24-39-32(35)27-30(2)34/h1,31H,13-14,16-17,19-20,22-25,27-29H2,2-5H3/p+1
InChIKeyVFYBSGSHSTZKIM-UHFFFAOYSA-O
MW630.72 g/mol
LogP3.42
Rot. Bonds21

About 2-[[3-dodeca-1,3,5,7,9,11-hexaynylsulfanyl-2-[8-(3-oxobutanoyloxy)octoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[3-dodeca-1,3,5,7,9,11-hexaynylsulfanyl-2-[8-(3-oxobutanoyloxy)octoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 59409846) has the molecular formula C32H41NO8PS+ and a molecular weight of 630.72 g/mol. Its IUPAC name is 2-[[3-dodeca-1,3,5,7,9,11-hexaynylsulfanyl-2-[8-(3-oxobutanoyloxy)octoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[3-dodeca-1,3,5,7,9,11-hexaynylsulfanyl-2-[8-(3-oxobutanoyloxy)octoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID59409846
Molecular FormulaC32H41NO8PS+
Molecular Weight630.72 g/mol
Exact Mass630.23
IUPAC Name2-[[3-dodeca-1,3,5,7,9,11-hexaynylsulfanyl-2-[8-(3-oxobutanoyloxy)octoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESC#CC#CC#CC#CC#CC#CSCC(COP(=O)(O)OCC[N+](C)(C)C)OCCCCCCCCOC(=O)CC(C)=O
InChIInChI=1S/C32H40NO8PS/c1-6-7-8-9-10-11-12-15-18-21-26-43-29-31(28-41-42(36,37)40-25-22-33(3,4)5)38-23-19-16-13-14-17-20-24-39-32(35)27-30(2)34/h1,31H,13-14,16-17,19-20,22-25,27-29H2,2-5H3/p+1
InChIKeyVFYBSGSHSTZKIM-UHFFFAOYSA-O
XLogP3.42
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.72
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[[3-dodeca-1,3,5,7,9,11-hexaynylsulfanyl-2-[8-(3-oxobutanoyloxy)octoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium with MolForge

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Related Compounds

2-[hydroxy-[3-methoxy-2-(5-methoxy-5-oxopentoxy)propoxy]phosphoryl]oxyethyl-trimethylazanium
CID 163563258
2-[[(2R)-3-hexadecanoyloxy-2-octadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 135397771
2-[[(2R)-2,3-didecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 137333771
2-[hydroxy(3-methylsulfanylpropoxy)phosphoryl]oxyethyl-trimethylazanium;tetradeca-1,3,5,7,9,11,13-heptayne
CID 159874401
2-[[2-(4-carboxybutoxy)-3-(15-carboxypentadecoxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 46194598
2-[[(2R)-2,3-bis[8-(8-ethoxy-8-oxooctanoyl)oxyoctanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 101420951
2-[[3-(decanoylamino)-2-dodecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 514210
2-[[(2R)-2-acetyloxy-3-decoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 86289470
2-[hydroxy-(3-nonoxy-2-propanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium
CID 165231518
2-[[(2R)-2-(6-carboxyhexoxy)-3-hexadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 87144070
2-[(3-acetyloxy-2-nonadecanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138200601
2-[(3-acetyloxy-2-tricosanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138232356

Frequently Asked Questions

What is the IUPAC name of 2-[[3-dodeca-1,3,5,7,9,11-hexaynylsulfanyl-2-[8-(3-oxobutanoyloxy)octoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[[3-dodeca-1,3,5,7,9,11-hexaynylsulfanyl-2-[8-(3-oxobutanoyloxy)octoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 59409846) is 2-[[3-dodeca-1,3,5,7,9,11-hexaynylsulfanyl-2-[8-(3-oxobutanoyloxy)octoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[[3-dodeca-1,3,5,7,9,11-hexaynylsulfanyl-2-[8-(3-oxobutanoyloxy)octoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[[3-dodeca-1,3,5,7,9,11-hexaynylsulfanyl-2-[8-(3-oxobutanoyloxy)octoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is C#CC#CC#CC#CC#CC#CSCC(COP(=O)(O)OCC[N+](C)(C)C)OCCCCCCCCOC(=O)CC(C)=O.
What is the InChIKey of 2-[[3-dodeca-1,3,5,7,9,11-hexaynylsulfanyl-2-[8-(3-oxobutanoyloxy)octoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is VFYBSGSHSTZKIM-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H40NO8PS/c1-6-7-8-9-10-11-12-15-18-21-26-43-29-31(28-41-42(36,37)40-25-22-33(3,4)5)38-23-19-16-13-14-17-20-24-39-32(35)27-30(2)34/h1,31H,13-14,16-17,19-20,22-25,27-29H2,2-5H3/p+1.
What are the key properties of 2-[[3-dodeca-1,3,5,7,9,11-hexaynylsulfanyl-2-[8-(3-oxobutanoyloxy)octoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[[3-dodeca-1,3,5,7,9,11-hexaynylsulfanyl-2-[8-(3-oxobutanoyloxy)octoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 630.72 g/mol, XLogP of 3.42, 21 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-dodeca-1,3,5,7,9,11-hexaynylsulfanyl-2-[8-(3-oxobutanoyloxy)octoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 59409846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).