2-[bis(2-hydroxyethyl)amino]ethanol;octadec-9-enoic acid;sulfuric acid

C24H51NO9S — CID 173461101

IUPAC2-[bis(2-hydroxyethyl)amino]ethanol;octadec-9-enoic acid;sulfuric acid
SMILESCCCCCCCCC=CCCCCCCCC(=O)O.O=S(=O)(O)O.OCCN(CCO)CCO
InChIInChI=1S/C18H34O2.C6H15NO3.H2O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;8-4-1-7(2-5-9)3-6-10;1-5(2,3)4/h9-10H,2-8,11-17H2,1H3,(H,19,20);8-10H,1-6H2;(H2,1,2,3,4)
InChIKeyZDXWFNDNANZDAW-UHFFFAOYSA-N
MW529.74 g/mol
LogP3.72
Rot. Bonds21

About 2-[bis(2-hydroxyethyl)amino]ethanol;octadec-9-enoic acid;sulfuric acid

2-[bis(2-hydroxyethyl)amino]ethanol;octadec-9-enoic acid;sulfuric acid (PubChem CID 173461101) has the molecular formula C24H51NO9S and a molecular weight of 529.74 g/mol. Its IUPAC name is 2-[bis(2-hydroxyethyl)amino]ethanol;octadec-9-enoic acid;sulfuric acid.

Molecular Properties

Compound Name2-[bis(2-hydroxyethyl)amino]ethanol;octadec-9-enoic acid;sulfuric acid
PubChem CID173461101
Molecular FormulaC24H51NO9S
Molecular Weight529.74 g/mol
Exact Mass529.33
IUPAC Name2-[bis(2-hydroxyethyl)amino]ethanol;octadec-9-enoic acid;sulfuric acid
SMILESCCCCCCCCC=CCCCCCCCC(=O)O.O=S(=O)(O)O.OCCN(CCO)CCO
InChIInChI=1S/C18H34O2.C6H15NO3.H2O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;8-4-1-7(2-5-9)3-6-10;1-5(2,3)4/h9-10H,2-8,11-17H2,1H3,(H,19,20);8-10H,1-6H2;(H2,1,2,3,4)
InChIKeyZDXWFNDNANZDAW-UHFFFAOYSA-N
XLogP3.72
TPSA175.83 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.74
LogP ≤ 53.72
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[bis(2-hydroxyethyl)amino]ethanol;bis((9Z,12Z)-octadeca-9,12-dienoic acid)
CID 6455046
2-[bis(2-hydroxyethyl)amino]ethanol;(9Z,12Z)-octadeca-9,12-dienoic acid
CID 6441715
N,N-dipropylpropan-1-amine;(Z)-octadec-9-enoic acid
CID 173188993
bis(ethane-1,2-diol);(Z)-octadec-9-enoic acid
CID 87653500
butane-1,4-diol;octadec-9-enoic acid
CID 57346584
(Z)-docos-13-en-1-ol;octadecanoic acid
CID 174497002
2-[2-hydroxyethyl(icosyl)amino]ethanol;tetradecanoic acid
CID 158492988
hexadecanoic acid;2-[2-hydroxyethyl(tetracosyl)amino]ethanol
CID 90146253
(Z)-docos-13-en-1-ol;tetradecanoic acid
CID 175083189
hexadecanoic acid;(Z)-octadec-9-en-1-ol
CID 174574592
docosanoic acid;(Z)-docos-13-en-1-ol
CID 174511877
butan-1-ol;tris((Z)-octadec-9-enoic acid)
CID 175775757

Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-hydroxyethyl)amino]ethanol;octadec-9-enoic acid;sulfuric acid?
The IUPAC name of 2-[bis(2-hydroxyethyl)amino]ethanol;octadec-9-enoic acid;sulfuric acid (CID 173461101) is 2-[bis(2-hydroxyethyl)amino]ethanol;octadec-9-enoic acid;sulfuric acid.
What is the SMILES notation for 2-[bis(2-hydroxyethyl)amino]ethanol;octadec-9-enoic acid;sulfuric acid?
The canonical SMILES for 2-[bis(2-hydroxyethyl)amino]ethanol;octadec-9-enoic acid;sulfuric acid is CCCCCCCCC=CCCCCCCCC(=O)O.O=S(=O)(O)O.OCCN(CCO)CCO.
What is the InChIKey of 2-[bis(2-hydroxyethyl)amino]ethanol;octadec-9-enoic acid;sulfuric acid?
The InChIKey is ZDXWFNDNANZDAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O2.C6H15NO3.H2O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;8-4-1-7(2-5-9)3-6-10;1-5(2,3)4/h9-10H,2-8,11-17H2,1H3,(H,19,20);8-10H,1-6H2;(H2,1,2,3,4).
What are the key properties of 2-[bis(2-hydroxyethyl)amino]ethanol;octadec-9-enoic acid;sulfuric acid?
2-[bis(2-hydroxyethyl)amino]ethanol;octadec-9-enoic acid;sulfuric acid has a molecular weight of 529.74 g/mol, XLogP of 3.72, 21 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-hydroxyethyl)amino]ethanol;octadec-9-enoic acid;sulfuric acid is sourced from PubChem (CID 173461101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).