1-hexadecyl-1-(2-hydroxyethyl)-3-methylthiourea;trimethyl(2-phosphonooxyethyl)azanium

C25H57N3O5PS+ — CID 88673981

IUPAC1-hexadecyl-1-(2-hydroxyethyl)-3-methylthiourea;trimethyl(2-phosphonooxyethyl)azanium
SMILESCCCCCCCCCCCCCCCCN(CCO)C(=S)NC.C[N+](C)(C)CCOP(=O)(O)O
InChIInChI=1S/C20H42N2OS.C5H14NO4P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(18-19-23)20(24)21-2;1-6(2,3)4-5-10-11(7,8)9/h23H,3-19H2,1-2H3,(H,21,24);4-5H2,1-3H3,(H-,7,8,9)/p+1
InChIKeyAPNDJWFVSGXLJX-UHFFFAOYSA-O
MW542.79 g/mol
LogP5.07
Rot. Bonds21

About 1-hexadecyl-1-(2-hydroxyethyl)-3-methylthiourea;trimethyl(2-phosphonooxyethyl)azanium

1-hexadecyl-1-(2-hydroxyethyl)-3-methylthiourea;trimethyl(2-phosphonooxyethyl)azanium (PubChem CID 88673981) has the molecular formula C25H57N3O5PS+ and a molecular weight of 542.79 g/mol. Its IUPAC name is 1-hexadecyl-1-(2-hydroxyethyl)-3-methylthiourea;trimethyl(2-phosphonooxyethyl)azanium.

Molecular Properties

Compound Name1-hexadecyl-1-(2-hydroxyethyl)-3-methylthiourea;trimethyl(2-phosphonooxyethyl)azanium
PubChem CID88673981
Molecular FormulaC25H57N3O5PS+
Molecular Weight542.79 g/mol
Exact Mass542.38
IUPAC Name1-hexadecyl-1-(2-hydroxyethyl)-3-methylthiourea;trimethyl(2-phosphonooxyethyl)azanium
SMILESCCCCCCCCCCCCCCCCN(CCO)C(=S)NC.C[N+](C)(C)CCOP(=O)(O)O
InChIInChI=1S/C20H42N2OS.C5H14NO4P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(18-19-23)20(24)21-2;1-6(2,3)4-5-10-11(7,8)9/h23H,3-19H2,1-2H3,(H,21,24);4-5H2,1-3H3,(H-,7,8,9)/p+1
InChIKeyAPNDJWFVSGXLJX-UHFFFAOYSA-O
XLogP5.07
TPSA102.26 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.79
LogP ≤ 55.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

benzyl N-hexadecyl-N-(2-hydroxyethyl)carbamate;trimethyl(2-phosphonooxyethyl)azanium
CID 70451894
1-(2-hydroxyethyl)-1-methyl-3-octadecylurea;trimethyl(2-phosphonooxyethyl)azanium
CID 88674061
1,1-dihexyl-3-methylthiourea
CID 19653408
ethane-1,2-diol;trimethyl(2-phosphonooxyethyl)azanium
CID 87302200
2-[2-[dimethylcarbamoyl(undecyl)amino]ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 13282809
2-[2-[hexadecylcarbamoyl(undecyl)amino]ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 13282813
2-[hydroxy(pentadecyl)phosphoryl]oxyethyl-trimethylazanium
CID 135313648
2-[hydroxy(icosyl)phosphoryl]oxyethyl-trimethylazanium
CID 174480376
trimethyl(2-phosphonooxyethyl)azanium;chloride;hydrochloride
CID 87786144
bis(2-[bis(2-hydroxyethyl)amino]ethanol);didodecyl hydrogen phosphate;dodecyl dihydrogen phosphate
CID 173403156
calcium;hydride;2-hydroxyethyl(trimethyl)azanium;trimethyl(2-phosphonooxyethyl)azanium;hydrochloride
CID 174999238
12-(dihexadecylamino)dodecyl dihydrogen phosphate
CID 19435872

Frequently Asked Questions

What is the IUPAC name of 1-hexadecyl-1-(2-hydroxyethyl)-3-methylthiourea;trimethyl(2-phosphonooxyethyl)azanium?
The IUPAC name of 1-hexadecyl-1-(2-hydroxyethyl)-3-methylthiourea;trimethyl(2-phosphonooxyethyl)azanium (CID 88673981) is 1-hexadecyl-1-(2-hydroxyethyl)-3-methylthiourea;trimethyl(2-phosphonooxyethyl)azanium.
What is the SMILES notation for 1-hexadecyl-1-(2-hydroxyethyl)-3-methylthiourea;trimethyl(2-phosphonooxyethyl)azanium?
The canonical SMILES for 1-hexadecyl-1-(2-hydroxyethyl)-3-methylthiourea;trimethyl(2-phosphonooxyethyl)azanium is CCCCCCCCCCCCCCCCN(CCO)C(=S)NC.C[N+](C)(C)CCOP(=O)(O)O.
What is the InChIKey of 1-hexadecyl-1-(2-hydroxyethyl)-3-methylthiourea;trimethyl(2-phosphonooxyethyl)azanium?
The InChIKey is APNDJWFVSGXLJX-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H42N2OS.C5H14NO4P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(18-19-23)20(24)21-2;1-6(2,3)4-5-10-11(7,8)9/h23H,3-19H2,1-2H3,(H,21,24);4-5H2,1-3H3,(H-,7,8,9)/p+1.
What are the key properties of 1-hexadecyl-1-(2-hydroxyethyl)-3-methylthiourea;trimethyl(2-phosphonooxyethyl)azanium?
1-hexadecyl-1-(2-hydroxyethyl)-3-methylthiourea;trimethyl(2-phosphonooxyethyl)azanium has a molecular weight of 542.79 g/mol, XLogP of 5.07, 21 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexadecyl-1-(2-hydroxyethyl)-3-methylthiourea;trimethyl(2-phosphonooxyethyl)azanium is sourced from PubChem (CID 88673981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).