bis[5-hydroxy-4-(2-pentoxyethyl)nonadecyl]-dimethylazanium

C54H112NO4+ — CID 23451660

IUPACbis[5-hydroxy-4-(2-pentoxyethyl)nonadecyl]-dimethylazanium
SMILESCCCCCCCCCCCCCCC(O)C(CCC[N+](C)(C)CCCC(CCOCCCCC)C(O)CCCCCCCCCCCCCC)CCOCCCCC
InChIInChI=1S/C54H112NO4/c1-7-11-15-17-19-21-23-25-27-29-31-33-41-53(56)51(43-49-58-47-35-13-9-3)39-37-45-55(5,6)46-38-40-52(44-50-59-48-36-14-10-4)54(57)42-34-32-30-28-26-24-22-20-18-16-12-8-2/h51-54,56-57H,7-50H2,1-6H3/q+1
InChIKeyBKJNYMFFWYWPQA-UHFFFAOYSA-N
MW839.49 g/mol
LogP15.95
Rot. Bonds50

About bis[5-hydroxy-4-(2-pentoxyethyl)nonadecyl]-dimethylazanium

bis[5-hydroxy-4-(2-pentoxyethyl)nonadecyl]-dimethylazanium (PubChem CID 23451660) has the molecular formula C54H112NO4+ and a molecular weight of 839.49 g/mol. Its IUPAC name is bis[5-hydroxy-4-(2-pentoxyethyl)nonadecyl]-dimethylazanium.

Molecular Properties

Compound Namebis[5-hydroxy-4-(2-pentoxyethyl)nonadecyl]-dimethylazanium
PubChem CID23451660
Molecular FormulaC54H112NO4+
Molecular Weight839.49 g/mol
Exact Mass838.86
IUPAC Namebis[5-hydroxy-4-(2-pentoxyethyl)nonadecyl]-dimethylazanium
SMILESCCCCCCCCCCCCCCC(O)C(CCC[N+](C)(C)CCCC(CCOCCCCC)C(O)CCCCCCCCCCCCCC)CCOCCCCC
InChIInChI=1S/C54H112NO4/c1-7-11-15-17-19-21-23-25-27-29-31-33-41-53(56)51(43-49-58-47-35-13-9-3)39-37-45-55(5,6)46-38-40-52(44-50-59-48-36-14-10-4)54(57)42-34-32-30-28-26-24-22-20-18-16-12-8-2/h51-54,56-57H,7-50H2,1-6H3/q+1
InChIKeyBKJNYMFFWYWPQA-UHFFFAOYSA-N
XLogP15.95
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds50
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.49
LogP ≤ 515.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[5-hydroxy-4-(2-pentoxyethyl)nonadecyl]-dimethylazanium?
The IUPAC name of bis[5-hydroxy-4-(2-pentoxyethyl)nonadecyl]-dimethylazanium (CID 23451660) is bis[5-hydroxy-4-(2-pentoxyethyl)nonadecyl]-dimethylazanium.
What is the SMILES notation for bis[5-hydroxy-4-(2-pentoxyethyl)nonadecyl]-dimethylazanium?
The canonical SMILES for bis[5-hydroxy-4-(2-pentoxyethyl)nonadecyl]-dimethylazanium is CCCCCCCCCCCCCCC(O)C(CCC[N+](C)(C)CCCC(CCOCCCCC)C(O)CCCCCCCCCCCCCC)CCOCCCCC.
What is the InChIKey of bis[5-hydroxy-4-(2-pentoxyethyl)nonadecyl]-dimethylazanium?
The InChIKey is BKJNYMFFWYWPQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H112NO4/c1-7-11-15-17-19-21-23-25-27-29-31-33-41-53(56)51(43-49-58-47-35-13-9-3)39-37-45-55(5,6)46-38-40-52(44-50-59-48-36-14-10-4)54(57)42-34-32-30-28-26-24-22-20-18-16-12-8-2/h51-54,56-57H,7-50H2,1-6H3/q+1.
What are the key properties of bis[5-hydroxy-4-(2-pentoxyethyl)nonadecyl]-dimethylazanium?
bis[5-hydroxy-4-(2-pentoxyethyl)nonadecyl]-dimethylazanium has a molecular weight of 839.49 g/mol, XLogP of 15.95, 50 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[5-hydroxy-4-(2-pentoxyethyl)nonadecyl]-dimethylazanium is sourced from PubChem (CID 23451660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).