bis((2-hexadecanoyl-3-oxooctadecyl)-(2-hydroxyethyl)azanium);sulfate

C72H144N2O10S — CID 153323565

IUPACbis((2-hexadecanoyl-3-oxooctadecyl)-(2-hydroxyethyl)azanium);sulfate
SMILESCCCCCCCCCCCCCCCC(=O)C(C[NH2+]CCO)C(=O)CCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCC(=O)C(C[NH2+]CCO)C(=O)CCCCCCCCCCCCCCC.O=S(=O)([O-])[O-]
InChIInChI=1S/2C36H71NO3.H2O4S/c2*1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35(39)34(33-37-31-32-38)36(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-5(2,3)4/h2*34,37-38H,3-33H2,1-2H3;(H2,1,2,3,4)
InChIKeyGGJJKXNBEPNKNE-UHFFFAOYSA-N
MW1230.01 g/mol
LogP17.18
Rot. Bonds68

About bis((2-hexadecanoyl-3-oxooctadecyl)-(2-hydroxyethyl)azanium);sulfate

bis((2-hexadecanoyl-3-oxooctadecyl)-(2-hydroxyethyl)azanium);sulfate (PubChem CID 153323565) has the molecular formula C72H144N2O10S and a molecular weight of 1230.01 g/mol. Its IUPAC name is bis((2-hexadecanoyl-3-oxooctadecyl)-(2-hydroxyethyl)azanium);sulfate.

Molecular Properties

Compound Namebis((2-hexadecanoyl-3-oxooctadecyl)-(2-hydroxyethyl)azanium);sulfate
PubChem CID153323565
Molecular FormulaC72H144N2O10S
Molecular Weight1230.01 g/mol
Exact Mass1229.05
IUPAC Namebis((2-hexadecanoyl-3-oxooctadecyl)-(2-hydroxyethyl)azanium);sulfate
SMILESCCCCCCCCCCCCCCCC(=O)C(C[NH2+]CCO)C(=O)CCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCC(=O)C(C[NH2+]CCO)C(=O)CCCCCCCCCCCCCCC.O=S(=O)([O-])[O-]
InChIInChI=1S/2C36H71NO3.H2O4S/c2*1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35(39)34(33-37-31-32-38)36(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-5(2,3)4/h2*34,37-38H,3-33H2,1-2H3;(H2,1,2,3,4)
InChIKeyGGJJKXNBEPNKNE-UHFFFAOYSA-N
XLogP17.18
TPSA222.22 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds68
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001230.01
LogP ≤ 517.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

2-hydroxyethyl-[(Z)-2-[(Z)-octadec-9-enoyl]-3-oxoicos-11-enyl]azanium chloride
CID 141296972
bis(2-hydroxyethyl)azanium;decanoate
CID 87299732
sodium 1-hydroxy-3-oxoicosane-2-sulfonate
CID 87069126
12-(8-hydroxyoctyl)docosane-10,11,13-trione
CID 22392426
2-oxononane-1,1-disulfonic acid
CID 87776874
2-hydroxyethyl-methyl-(2-octadecanoyl-3-oxoicosyl)azanium;methyl sulfate
CID 141136559
11-propylhenicosane-10,12-dione
CID 57313364
13-pentadecylheptacosane-12,14-dione
CID 141100144
17-butyltritriacontane-16,18-dione
CID 173360243
bis(2-hydroxyethyl)azanium;hexadecyl sulfate
CID 53447388
zinc;octan-1-ol;sulfate
CID 174737582
2-ethyl-3-oxoicosanoic acid
CID 57213641

Frequently Asked Questions

What is the IUPAC name of bis((2-hexadecanoyl-3-oxooctadecyl)-(2-hydroxyethyl)azanium);sulfate?
The IUPAC name of bis((2-hexadecanoyl-3-oxooctadecyl)-(2-hydroxyethyl)azanium);sulfate (CID 153323565) is bis((2-hexadecanoyl-3-oxooctadecyl)-(2-hydroxyethyl)azanium);sulfate.
What is the SMILES notation for bis((2-hexadecanoyl-3-oxooctadecyl)-(2-hydroxyethyl)azanium);sulfate?
The canonical SMILES for bis((2-hexadecanoyl-3-oxooctadecyl)-(2-hydroxyethyl)azanium);sulfate is CCCCCCCCCCCCCCCC(=O)C(C[NH2+]CCO)C(=O)CCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCC(=O)C(C[NH2+]CCO)C(=O)CCCCCCCCCCCCCCC.O=S(=O)([O-])[O-].
What is the InChIKey of bis((2-hexadecanoyl-3-oxooctadecyl)-(2-hydroxyethyl)azanium);sulfate?
The InChIKey is GGJJKXNBEPNKNE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C36H71NO3.H2O4S/c2*1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35(39)34(33-37-31-32-38)36(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-5(2,3)4/h2*34,37-38H,3-33H2,1-2H3;(H2,1,2,3,4).
What are the key properties of bis((2-hexadecanoyl-3-oxooctadecyl)-(2-hydroxyethyl)azanium);sulfate?
bis((2-hexadecanoyl-3-oxooctadecyl)-(2-hydroxyethyl)azanium);sulfate has a molecular weight of 1230.01 g/mol, XLogP of 17.18, 68 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis((2-hexadecanoyl-3-oxooctadecyl)-(2-hydroxyethyl)azanium);sulfate is sourced from PubChem (CID 153323565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).