sodium 2-aminoethyl [19-[(1S)-1,2-dihydroxyethyl]-18,20-dioxoheptatriacontan-19-yl] phosphate

C41H81NNaO8P — CID 87577708

IUPACsodium 2-aminoethyl [19-[(1S)-1,2-dihydroxyethyl]-18,20-dioxoheptatriacontan-19-yl] phosphate
SMILESCCCCCCCCCCCCCCCCCC(=O)C(OP(=O)([O-])OCCN)(C(=O)CCCCCCCCCCCCCCCCC)[C@@H](O)CO.[Na+]
InChIInChI=1S/C41H82NO8P.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(44)41(40(46)37-43,50-51(47,48)49-36-35-42)39(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h40,43,46H,3-37,42H2,1-2H3,(H,47,48);/q;+1/p-1/t40-;/m0./s1
InChIKeyYEIBVLIIKBUSNH-LMDYQTDMSA-M
MW770.06 g/mol
LogP7.20
Rot. Bonds41

About sodium 2-aminoethyl [19-[(1S)-1,2-dihydroxyethyl]-18,20-dioxoheptatriacontan-19-yl] phosphate

sodium 2-aminoethyl [19-[(1S)-1,2-dihydroxyethyl]-18,20-dioxoheptatriacontan-19-yl] phosphate (PubChem CID 87577708) has the molecular formula C41H81NNaO8P and a molecular weight of 770.06 g/mol. Its IUPAC name is sodium 2-aminoethyl [19-[(1S)-1,2-dihydroxyethyl]-18,20-dioxoheptatriacontan-19-yl] phosphate.

Molecular Properties

Compound Namesodium 2-aminoethyl [19-[(1S)-1,2-dihydroxyethyl]-18,20-dioxoheptatriacontan-19-yl] phosphate
PubChem CID87577708
Molecular FormulaC41H81NNaO8P
Molecular Weight770.06 g/mol
Exact Mass769.56
IUPAC Namesodium 2-aminoethyl [19-[(1S)-1,2-dihydroxyethyl]-18,20-dioxoheptatriacontan-19-yl] phosphate
SMILESCCCCCCCCCCCCCCCCCC(=O)C(OP(=O)([O-])OCCN)(C(=O)CCCCCCCCCCCCCCCCC)[C@@H](O)CO.[Na+]
InChIInChI=1S/C41H82NO8P.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(44)41(40(46)37-43,50-51(47,48)49-36-35-42)39(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h40,43,46H,3-37,42H2,1-2H3,(H,47,48);/q;+1/p-1/t40-;/m0./s1
InChIKeyYEIBVLIIKBUSNH-LMDYQTDMSA-M
XLogP7.20
TPSA159.21 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds41
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.06
LogP ≤ 57.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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'}

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Related Compounds

2-aminoethyl [19-[(1S)-1,2-dihydroxyethyl]-18,20-dioxoheptatriaconta-9,28-dien-19-yl] ethyl phosphate
CID 91312885
[(Z)-19-(1,2-dihydroxyethyl)-18,20-dioxoheptatriacont-9-en-19-yl] dihydrogen phosphate
CID 174717619
2-aminoethyl [(2S)-3-hexadecanoyl-2,3-dihydroxy-4-oxononadecyl] hydrogen phosphate
CID 88541699
2-aminoethyl [23-[(1S)-1,2-dihydroxyethyl]-22,24-dioxopentatetraconta-10,12,14,16,18,20,25,27,29,31,33,35-dodecaen-23-yl] hydrogen phosphate
CID 54536727
18-[(1S)-1,2-dihydroxyethyl]-18-hydroxypentatriacontane-17,19-dione
CID 90718850
15-(1,2-dihydroxyethyl)-15-hydroxyhentriacontane-14,16-dione
CID 54078190
9-[(1S)-1,2-dihydroxyethyl]-9-hydroxyheptadecane-8,10-dione
CID 22880298
13-[(1S)-1,2-dihydroxyethyl]-13-hydroxypentacosane-12,14-dione
CID 90924429
2-aminoethyl [(2R)-2,3-di(octadecanoyloxy)propyl] phosphate
CID 101048357
(Z)-19-(1,2-dihydroxyethyl)-19-phosphanyloxyheptatriacont-9-ene-18,20-dione
CID 174155278
potassium (2R)-2-[(1R)-1,2-dihydroxyethyl]-2-hydroxy-3-oxohexadecanoate
CID 23710179
[13-(aminomethyl)-12,14-dioxopentacosan-13-yl] 2,3-dihydroxypropyl hydrogen phosphate
CID 175233950

Frequently Asked Questions

What is the IUPAC name of sodium 2-aminoethyl [19-[(1S)-1,2-dihydroxyethyl]-18,20-dioxoheptatriacontan-19-yl] phosphate?
The IUPAC name of sodium 2-aminoethyl [19-[(1S)-1,2-dihydroxyethyl]-18,20-dioxoheptatriacontan-19-yl] phosphate (CID 87577708) is sodium 2-aminoethyl [19-[(1S)-1,2-dihydroxyethyl]-18,20-dioxoheptatriacontan-19-yl] phosphate.
What is the SMILES notation for sodium 2-aminoethyl [19-[(1S)-1,2-dihydroxyethyl]-18,20-dioxoheptatriacontan-19-yl] phosphate?
The canonical SMILES for sodium 2-aminoethyl [19-[(1S)-1,2-dihydroxyethyl]-18,20-dioxoheptatriacontan-19-yl] phosphate is CCCCCCCCCCCCCCCCCC(=O)C(OP(=O)([O-])OCCN)(C(=O)CCCCCCCCCCCCCCCCC)[C@@H](O)CO.[Na+].
What is the InChIKey of sodium 2-aminoethyl [19-[(1S)-1,2-dihydroxyethyl]-18,20-dioxoheptatriacontan-19-yl] phosphate?
The InChIKey is YEIBVLIIKBUSNH-LMDYQTDMSA-M. The full InChI is InChI=1S/C41H82NO8P.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(44)41(40(46)37-43,50-51(47,48)49-36-35-42)39(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h40,43,46H,3-37,42H2,1-2H3,(H,47,48);/q;+1/p-1/t40-;/m0./s1.
What are the key properties of sodium 2-aminoethyl [19-[(1S)-1,2-dihydroxyethyl]-18,20-dioxoheptatriacontan-19-yl] phosphate?
sodium 2-aminoethyl [19-[(1S)-1,2-dihydroxyethyl]-18,20-dioxoheptatriacontan-19-yl] phosphate has a molecular weight of 770.06 g/mol, XLogP of 7.20, 41 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-aminoethyl [19-[(1S)-1,2-dihydroxyethyl]-18,20-dioxoheptatriacontan-19-yl] phosphate is sourced from PubChem (CID 87577708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).