1-(2-hydroxyethyl)-1-methyl-3-octadecylurea;trimethyl(2-phosphonooxyethyl)azanium

C27H61N3O6P+ — CID 88674061

IUPAC1-(2-hydroxyethyl)-1-methyl-3-octadecylurea;trimethyl(2-phosphonooxyethyl)azanium
SMILESCCCCCCCCCCCCCCCCCCNC(=O)N(C)CCO.C[N+](C)(C)CCOP(=O)(O)O
InChIInChI=1S/C22H46N2O2.C5H14NO4P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-22(26)24(2)20-21-25;1-6(2,3)4-5-10-11(7,8)9/h25H,3-21H2,1-2H3,(H,23,26);4-5H2,1-3H3,(H-,7,8,9)/p+1
InChIKeySUAUUZIMHCDFRX-UHFFFAOYSA-O
MW554.77 g/mol
LogP5.68
Rot. Bonds23

About 1-(2-hydroxyethyl)-1-methyl-3-octadecylurea;trimethyl(2-phosphonooxyethyl)azanium

1-(2-hydroxyethyl)-1-methyl-3-octadecylurea;trimethyl(2-phosphonooxyethyl)azanium (PubChem CID 88674061) has the molecular formula C27H61N3O6P+ and a molecular weight of 554.77 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-1-methyl-3-octadecylurea;trimethyl(2-phosphonooxyethyl)azanium.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-1-methyl-3-octadecylurea;trimethyl(2-phosphonooxyethyl)azanium
PubChem CID88674061
Molecular FormulaC27H61N3O6P+
Molecular Weight554.77 g/mol
Exact Mass554.43
IUPAC Name1-(2-hydroxyethyl)-1-methyl-3-octadecylurea;trimethyl(2-phosphonooxyethyl)azanium
SMILESCCCCCCCCCCCCCCCCCCNC(=O)N(C)CCO.C[N+](C)(C)CCOP(=O)(O)O
InChIInChI=1S/C22H46N2O2.C5H14NO4P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-22(26)24(2)20-21-25;1-6(2,3)4-5-10-11(7,8)9/h25H,3-21H2,1-2H3,(H,23,26);4-5H2,1-3H3,(H-,7,8,9)/p+1
InChIKeySUAUUZIMHCDFRX-UHFFFAOYSA-O
XLogP5.68
TPSA119.33 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.77
LogP ≤ 55.68
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'}

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Related Compounds

2-[hexadecylcarbamoyl(methyl)amino]ethyl 2-(trimethylazaniumyl)ethyl phosphate
CID 13282830
2-[2-[hexadecylcarbamoyl(undecyl)amino]ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 13282813
1-hexadecyl-1-(2-hydroxyethyl)-3-methylthiourea;trimethyl(2-phosphonooxyethyl)azanium
CID 88673981
2-[hydroxy-[2-[octadec-9-enylcarbamoyl(undecyl)amino]ethoxy]phosphoryl]oxyethyl-trimethylazanium
CID 54390687
ethane-1,2-diol;trimethyl(2-phosphonooxyethyl)azanium
CID 87302200
benzyl N-hexadecyl-N-(2-hydroxyethyl)carbamate;trimethyl(2-phosphonooxyethyl)azanium
CID 70451894
2-[2-(hexadecylamino)ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 13282780
2-[hydroxy(icosyl)phosphoryl]oxyethyl-trimethylazanium
CID 174480376
2-[hydroxy(pentadecyl)phosphoryl]oxyethyl-trimethylazanium
CID 135313648
3-[methyl(octylcarbamoyl)amino]propanoic acid
CID 115569264
1,3-bis(pentadecylcarbamoylamino)propan-2-yl 2-(trimethylazaniumyl)ethyl phosphate
CID 66556687
2-[hydroxy-[2-hydroxy-3-(octadecylcarbamoylamino)propoxy]phosphoryl]oxyethyl-trimethylazanium
CID 24802435

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)-1-methyl-3-octadecylurea;trimethyl(2-phosphonooxyethyl)azanium?
The IUPAC name of 1-(2-hydroxyethyl)-1-methyl-3-octadecylurea;trimethyl(2-phosphonooxyethyl)azanium (CID 88674061) is 1-(2-hydroxyethyl)-1-methyl-3-octadecylurea;trimethyl(2-phosphonooxyethyl)azanium.
What is the SMILES notation for 1-(2-hydroxyethyl)-1-methyl-3-octadecylurea;trimethyl(2-phosphonooxyethyl)azanium?
The canonical SMILES for 1-(2-hydroxyethyl)-1-methyl-3-octadecylurea;trimethyl(2-phosphonooxyethyl)azanium is CCCCCCCCCCCCCCCCCCNC(=O)N(C)CCO.C[N+](C)(C)CCOP(=O)(O)O.
What is the InChIKey of 1-(2-hydroxyethyl)-1-methyl-3-octadecylurea;trimethyl(2-phosphonooxyethyl)azanium?
The InChIKey is SUAUUZIMHCDFRX-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H46N2O2.C5H14NO4P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-22(26)24(2)20-21-25;1-6(2,3)4-5-10-11(7,8)9/h25H,3-21H2,1-2H3,(H,23,26);4-5H2,1-3H3,(H-,7,8,9)/p+1.
What are the key properties of 1-(2-hydroxyethyl)-1-methyl-3-octadecylurea;trimethyl(2-phosphonooxyethyl)azanium?
1-(2-hydroxyethyl)-1-methyl-3-octadecylurea;trimethyl(2-phosphonooxyethyl)azanium has a molecular weight of 554.77 g/mol, XLogP of 5.68, 23 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-1-methyl-3-octadecylurea;trimethyl(2-phosphonooxyethyl)azanium is sourced from PubChem (CID 88674061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).