hexadecanoate;2-methoxysulfonyloxyethyl(trimethyl)azanium

C22H47NO6S — CID 87410901

IUPAChexadecanoate;2-methoxysulfonyloxyethyl(trimethyl)azanium
SMILESCCCCCCCCCCCCCCCC(=O)[O-].COS(=O)(=O)OCC[N+](C)(C)C
InChIInChI=1S/C16H32O2.C6H16NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;1-7(2,3)5-6-11-12(8,9)10-4/h2-15H2,1H3,(H,17,18);5-6H2,1-4H3/q;+1/p-1
InChIKeyBXHNAIJFZQJZOC-UHFFFAOYSA-M
MW453.69 g/mol
LogP3.82
Rot. Bonds19

About hexadecanoate;2-methoxysulfonyloxyethyl(trimethyl)azanium

hexadecanoate;2-methoxysulfonyloxyethyl(trimethyl)azanium (PubChem CID 87410901) has the molecular formula C22H47NO6S and a molecular weight of 453.69 g/mol. Its IUPAC name is hexadecanoate;2-methoxysulfonyloxyethyl(trimethyl)azanium.

Molecular Properties

Compound Namehexadecanoate;2-methoxysulfonyloxyethyl(trimethyl)azanium
PubChem CID87410901
Molecular FormulaC22H47NO6S
Molecular Weight453.69 g/mol
Exact Mass453.31
IUPAC Namehexadecanoate;2-methoxysulfonyloxyethyl(trimethyl)azanium
SMILESCCCCCCCCCCCCCCCC(=O)[O-].COS(=O)(=O)OCC[N+](C)(C)C
InChIInChI=1S/C16H32O2.C6H16NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;1-7(2,3)5-6-11-12(8,9)10-4/h2-15H2,1H3,(H,17,18);5-6H2,1-4H3/q;+1/p-1
InChIKeyBXHNAIJFZQJZOC-UHFFFAOYSA-M
XLogP3.82
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.69
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

2-hydroxyethyl-(2-methoxysulfonyloxyethyl)-dimethylazanium;octadecanoate
CID 87410905
hexanoate;trimethyl(nonyl)azanium
CID 139992279
2-methoxysulfonyloxyethyl(trimethyl)azanium
CID 57352198
aluminum;lithium;tetrakis(octadecanoate)
CID 159733427
CID 158400651
CID 158400651
hexadecanoate;tetramethylazanium
CID 14251637
aluminum octanoate
CID 23176142
silver octanoate
CID 15250566
aluminum tris(dodecanoate)
CID 18764696
lithium octatriacontanoate
CID 139791501
lithium nonapentacontanoate
CID 139791529
tetrasilver;tetrakis(decanoate)
CID 173175314

Frequently Asked Questions

What is the IUPAC name of hexadecanoate;2-methoxysulfonyloxyethyl(trimethyl)azanium?
The IUPAC name of hexadecanoate;2-methoxysulfonyloxyethyl(trimethyl)azanium (CID 87410901) is hexadecanoate;2-methoxysulfonyloxyethyl(trimethyl)azanium.
What is the SMILES notation for hexadecanoate;2-methoxysulfonyloxyethyl(trimethyl)azanium?
The canonical SMILES for hexadecanoate;2-methoxysulfonyloxyethyl(trimethyl)azanium is CCCCCCCCCCCCCCCC(=O)[O-].COS(=O)(=O)OCC[N+](C)(C)C.
What is the InChIKey of hexadecanoate;2-methoxysulfonyloxyethyl(trimethyl)azanium?
The InChIKey is BXHNAIJFZQJZOC-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H32O2.C6H16NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;1-7(2,3)5-6-11-12(8,9)10-4/h2-15H2,1H3,(H,17,18);5-6H2,1-4H3/q;+1/p-1.
What are the key properties of hexadecanoate;2-methoxysulfonyloxyethyl(trimethyl)azanium?
hexadecanoate;2-methoxysulfonyloxyethyl(trimethyl)azanium has a molecular weight of 453.69 g/mol, XLogP of 3.82, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecanoate;2-methoxysulfonyloxyethyl(trimethyl)azanium is sourced from PubChem (CID 87410901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).