tris[(Z)-2-hydroxyicos-11-enyl]-methylazanium chloride

C61H120ClNO3 — CID 87449075

IUPACtris[(Z)-2-hydroxyicos-11-enyl]-methylazanium chloride
SMILESCCCCCCCC/C=C\CCCCCCCCC(O)C[N+](C)(CC(O)CCCCCCCC/C=C\CCCCCCCC)CC(O)CCCCCCCC/C=C\CCCCCCCC.[Cl-]
InChIInChI=1S/C61H120NO3.ClH/c1-5-8-11-14-17-20-23-26-29-32-35-38-41-44-47-50-53-59(63)56-62(4,57-60(64)54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-2)58-61(65)55-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-3;/h26-31,59-61,63-65H,5-25,32-58H2,1-4H3;1H/q+1;/p-1/b29-26-,30-27-,31-28-;
InChIKeyZYTACWUELUPJJS-PZSMAEAQSA-M
MW951.09 g/mol
LogP15.80
Rot. Bonds54

About tris[(Z)-2-hydroxyicos-11-enyl]-methylazanium chloride

tris[(Z)-2-hydroxyicos-11-enyl]-methylazanium chloride (PubChem CID 87449075) has the molecular formula C61H120ClNO3 and a molecular weight of 951.09 g/mol. Its IUPAC name is tris[(Z)-2-hydroxyicos-11-enyl]-methylazanium chloride.

Molecular Properties

Compound Nametris[(Z)-2-hydroxyicos-11-enyl]-methylazanium chloride
PubChem CID87449075
Molecular FormulaC61H120ClNO3
Molecular Weight951.09 g/mol
Exact Mass949.90
IUPAC Nametris[(Z)-2-hydroxyicos-11-enyl]-methylazanium chloride
SMILESCCCCCCCC/C=C\CCCCCCCCC(O)C[N+](C)(CC(O)CCCCCCCC/C=C\CCCCCCCC)CC(O)CCCCCCCC/C=C\CCCCCCCC.[Cl-]
InChIInChI=1S/C61H120NO3.ClH/c1-5-8-11-14-17-20-23-26-29-32-35-38-41-44-47-50-53-59(63)56-62(4,57-60(64)54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-2)58-61(65)55-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-3;/h26-31,59-61,63-65H,5-25,32-58H2,1-4H3;1H/q+1;/p-1/b29-26-,30-27-,31-28-;
InChIKeyZYTACWUELUPJJS-PZSMAEAQSA-M
XLogP15.80
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds54
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500951.09
LogP ≤ 515.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tris[(Z)-2-hydroxyicos-11-enyl]-methylazanium chloride?
The IUPAC name of tris[(Z)-2-hydroxyicos-11-enyl]-methylazanium chloride (CID 87449075) is tris[(Z)-2-hydroxyicos-11-enyl]-methylazanium chloride.
What is the SMILES notation for tris[(Z)-2-hydroxyicos-11-enyl]-methylazanium chloride?
The canonical SMILES for tris[(Z)-2-hydroxyicos-11-enyl]-methylazanium chloride is CCCCCCCC/C=C\CCCCCCCCC(O)C[N+](C)(CC(O)CCCCCCCC/C=C\CCCCCCCC)CC(O)CCCCCCCC/C=C\CCCCCCCC.[Cl-].
What is the InChIKey of tris[(Z)-2-hydroxyicos-11-enyl]-methylazanium chloride?
The InChIKey is ZYTACWUELUPJJS-PZSMAEAQSA-M. The full InChI is InChI=1S/C61H120NO3.ClH/c1-5-8-11-14-17-20-23-26-29-32-35-38-41-44-47-50-53-59(63)56-62(4,57-60(64)54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-2)58-61(65)55-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-3;/h26-31,59-61,63-65H,5-25,32-58H2,1-4H3;1H/q+1;/p-1/b29-26-,30-27-,31-28-;.
What are the key properties of tris[(Z)-2-hydroxyicos-11-enyl]-methylazanium chloride?
tris[(Z)-2-hydroxyicos-11-enyl]-methylazanium chloride has a molecular weight of 951.09 g/mol, XLogP of 15.80, 54 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris[(Z)-2-hydroxyicos-11-enyl]-methylazanium chloride is sourced from PubChem (CID 87449075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).