2-[benzyl(octadecyl)amino]ethanol;2-(trimethylazaniumyl)ethyl hydrogen phosphate

C32H63N2O5P — CID 172831163

IUPAC2-[benzyl(octadecyl)amino]ethanol;2-(trimethylazaniumyl)ethyl hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCN(CCO)Cc1ccccc1.C[N+](C)(C)CCOP(=O)([O-])O
InChIInChI=1S/C27H49NO.C5H14NO4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-28(24-25-29)26-27-21-18-17-19-22-27;1-6(2,3)4-5-10-11(7,8)9/h17-19,21-22,29H,2-16,20,23-26H2,1H3;4-5H2,1-3H3,(H-,7,8,9)
InChIKeyVNKNLSSRDYSFDW-UHFFFAOYSA-N
MW586.84 g/mol
LogP6.91
Rot. Bonds25

About 2-[benzyl(octadecyl)amino]ethanol;2-(trimethylazaniumyl)ethyl hydrogen phosphate

2-[benzyl(octadecyl)amino]ethanol;2-(trimethylazaniumyl)ethyl hydrogen phosphate (PubChem CID 172831163) has the molecular formula C32H63N2O5P and a molecular weight of 586.84 g/mol. Its IUPAC name is 2-[benzyl(octadecyl)amino]ethanol;2-(trimethylazaniumyl)ethyl hydrogen phosphate.

Molecular Properties

Compound Name2-[benzyl(octadecyl)amino]ethanol;2-(trimethylazaniumyl)ethyl hydrogen phosphate
PubChem CID172831163
Molecular FormulaC32H63N2O5P
Molecular Weight586.84 g/mol
Exact Mass586.45
IUPAC Name2-[benzyl(octadecyl)amino]ethanol;2-(trimethylazaniumyl)ethyl hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCN(CCO)Cc1ccccc1.C[N+](C)(C)CCOP(=O)([O-])O
InChIInChI=1S/C27H49NO.C5H14NO4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-28(24-25-29)26-27-21-18-17-19-22-27;1-6(2,3)4-5-10-11(7,8)9/h17-19,21-22,29H,2-16,20,23-26H2,1H3;4-5H2,1-3H3,(H-,7,8,9)
InChIKeyVNKNLSSRDYSFDW-UHFFFAOYSA-N
XLogP6.91
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds25
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.84
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

benzyl N-(4-hydroxybutyl)-N-octadecylcarbamate;2-(trimethylazaniumyl)ethyl hydrogen phosphate
CID 172852054
2-[benzyl(nonyl)amino]ethanol
CID 63469962
benzyl N-hexadecyl-N-(2-hydroxyethyl)carbamate;trimethyl(2-phosphonooxyethyl)azanium
CID 70451894
hexadecyl hydrogen phosphate;2-hydroxyethyl(trimethyl)azanium
CID 173035540
N-benzyl-N-propylhexan-1-amine
CID 123983090
N,N-dibenzyldodecan-1-amine
CID 11508874
4-[benzyl-[4-[3-(didecylamino)propanoyloxy]butyl]amino]butyl 3-(didecylamino)propanoate
CID 177012810
N,N-dibenzylnonan-1-amine;hydrochloride
CID 173190892
4-phenylmethoxynonadecyl 2-(trimethylazaniumyl)ethyl phosphate
CID 15735677
N-benzyl-N-(4-bromobutyl)octadecan-1-amine
CID 173422104
4-[benzyl(propyl)amino]butan-1-ol
CID 130822527
2-(trimethylazaniumyl)ethyl hydrogen phosphate;hydrate
CID 90410935

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(octadecyl)amino]ethanol;2-(trimethylazaniumyl)ethyl hydrogen phosphate?
The IUPAC name of 2-[benzyl(octadecyl)amino]ethanol;2-(trimethylazaniumyl)ethyl hydrogen phosphate (CID 172831163) is 2-[benzyl(octadecyl)amino]ethanol;2-(trimethylazaniumyl)ethyl hydrogen phosphate.
What is the SMILES notation for 2-[benzyl(octadecyl)amino]ethanol;2-(trimethylazaniumyl)ethyl hydrogen phosphate?
The canonical SMILES for 2-[benzyl(octadecyl)amino]ethanol;2-(trimethylazaniumyl)ethyl hydrogen phosphate is CCCCCCCCCCCCCCCCCCN(CCO)Cc1ccccc1.C[N+](C)(C)CCOP(=O)([O-])O.
What is the InChIKey of 2-[benzyl(octadecyl)amino]ethanol;2-(trimethylazaniumyl)ethyl hydrogen phosphate?
The InChIKey is VNKNLSSRDYSFDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H49NO.C5H14NO4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-28(24-25-29)26-27-21-18-17-19-22-27;1-6(2,3)4-5-10-11(7,8)9/h17-19,21-22,29H,2-16,20,23-26H2,1H3;4-5H2,1-3H3,(H-,7,8,9).
What are the key properties of 2-[benzyl(octadecyl)amino]ethanol;2-(trimethylazaniumyl)ethyl hydrogen phosphate?
2-[benzyl(octadecyl)amino]ethanol;2-(trimethylazaniumyl)ethyl hydrogen phosphate has a molecular weight of 586.84 g/mol, XLogP of 6.91, 25 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(octadecyl)amino]ethanol;2-(trimethylazaniumyl)ethyl hydrogen phosphate is sourced from PubChem (CID 172831163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).