1-(2-hydroxyethyl)-3-phenyl-1-undecylurea;(2-hydroxy-2-phosphonoethyl)-trimethylazanium

C25H49N3O6P+ — CID 70451898

IUPAC1-(2-hydroxyethyl)-3-phenyl-1-undecylurea;(2-hydroxy-2-phosphonoethyl)-trimethylazanium
SMILESCCCCCCCCCCCN(CCO)C(=O)Nc1ccccc1.C[N+](C)(C)CC(O)P(=O)(O)O
InChIInChI=1S/C20H34N2O2.C5H14NO4P/c1-2-3-4-5-6-7-8-9-13-16-22(17-18-23)20(24)21-19-14-11-10-12-15-19;1-6(2,3)4-5(7)11(8,9)10/h10-12,14-15,23H,2-9,13,16-18H2,1H3,(H,21,24);5,7H,4H2,1-3H3,(H-,8,9,10)/p+1
InChIKeyQVOAXAFDNDASBS-UHFFFAOYSA-O
MW518.66 g/mol
LogP4.23
Rot. Bonds16

About 1-(2-hydroxyethyl)-3-phenyl-1-undecylurea;(2-hydroxy-2-phosphonoethyl)-trimethylazanium

1-(2-hydroxyethyl)-3-phenyl-1-undecylurea;(2-hydroxy-2-phosphonoethyl)-trimethylazanium (PubChem CID 70451898) has the molecular formula C25H49N3O6P+ and a molecular weight of 518.66 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-3-phenyl-1-undecylurea;(2-hydroxy-2-phosphonoethyl)-trimethylazanium.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-3-phenyl-1-undecylurea;(2-hydroxy-2-phosphonoethyl)-trimethylazanium
PubChem CID70451898
Molecular FormulaC25H49N3O6P+
Molecular Weight518.66 g/mol
Exact Mass518.34
IUPAC Name1-(2-hydroxyethyl)-3-phenyl-1-undecylurea;(2-hydroxy-2-phosphonoethyl)-trimethylazanium
SMILESCCCCCCCCCCCN(CCO)C(=O)Nc1ccccc1.C[N+](C)(C)CC(O)P(=O)(O)O
InChIInChI=1S/C20H34N2O2.C5H14NO4P/c1-2-3-4-5-6-7-8-9-13-16-22(17-18-23)20(24)21-19-14-11-10-12-15-19;1-6(2,3)4-5(7)11(8,9)10/h10-12,14-15,23H,2-9,13,16-18H2,1H3,(H,21,24);5,7H,4H2,1-3H3,(H-,8,9,10)/p+1
InChIKeyQVOAXAFDNDASBS-UHFFFAOYSA-O
XLogP4.23
TPSA130.33 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.66
LogP ≤ 54.23
H-Bond Donors ≤ 55
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

1-(2-hydroxyethyl)-3-phenyl-1-undecylurea
CID 70451899
1-ethyl-1-hexyl-3-phenylurea
CID 168918798
1-nonadec-18-enyl-1-octadecyl-3-phenylurea
CID 174569581
3-(3-acetylphenyl)-1-(2-hydroxyethyl)-1-pentylurea
CID 111119299
N-hexyl-N-(2-hydroxyethyl)benzamide
CID 61215400
3-(3,5-difluorophenyl)-1-(2-hydroxyethyl)-1-pentylurea
CID 111120524
1-butyl-3-[4-(2-cyanophenoxy)phenyl]-1-(2-hydroxyethyl)urea
CID 60577685
2-[hexyl(2-hydroxyethyl)carbamoyl]benzoic acid
CID 60949991
3-(1,3-benzothiazol-2-yl)-1-(2-hydroxyethyl)-1-pentylurea
CID 111119287
1-ethyl-1-(2-hydroxyethyl)-3-(4-pentylphenyl)urea
CID 110890910
3-(3-bromophenyl)-1-heptyl-1-propylurea
CID 141136660
3-(2,5-difluorophenyl)-1-(2-hydroxyethyl)-1-pentylurea
CID 111120402

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)-3-phenyl-1-undecylurea;(2-hydroxy-2-phosphonoethyl)-trimethylazanium?
The IUPAC name of 1-(2-hydroxyethyl)-3-phenyl-1-undecylurea;(2-hydroxy-2-phosphonoethyl)-trimethylazanium (CID 70451898) is 1-(2-hydroxyethyl)-3-phenyl-1-undecylurea;(2-hydroxy-2-phosphonoethyl)-trimethylazanium.
What is the SMILES notation for 1-(2-hydroxyethyl)-3-phenyl-1-undecylurea;(2-hydroxy-2-phosphonoethyl)-trimethylazanium?
The canonical SMILES for 1-(2-hydroxyethyl)-3-phenyl-1-undecylurea;(2-hydroxy-2-phosphonoethyl)-trimethylazanium is CCCCCCCCCCCN(CCO)C(=O)Nc1ccccc1.C[N+](C)(C)CC(O)P(=O)(O)O.
What is the InChIKey of 1-(2-hydroxyethyl)-3-phenyl-1-undecylurea;(2-hydroxy-2-phosphonoethyl)-trimethylazanium?
The InChIKey is QVOAXAFDNDASBS-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H34N2O2.C5H14NO4P/c1-2-3-4-5-6-7-8-9-13-16-22(17-18-23)20(24)21-19-14-11-10-12-15-19;1-6(2,3)4-5(7)11(8,9)10/h10-12,14-15,23H,2-9,13,16-18H2,1H3,(H,21,24);5,7H,4H2,1-3H3,(H-,8,9,10)/p+1.
What are the key properties of 1-(2-hydroxyethyl)-3-phenyl-1-undecylurea;(2-hydroxy-2-phosphonoethyl)-trimethylazanium?
1-(2-hydroxyethyl)-3-phenyl-1-undecylurea;(2-hydroxy-2-phosphonoethyl)-trimethylazanium has a molecular weight of 518.66 g/mol, XLogP of 4.23, 16 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-3-phenyl-1-undecylurea;(2-hydroxy-2-phosphonoethyl)-trimethylazanium is sourced from PubChem (CID 70451898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).