methyl hydrogen sulfate;(E)-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]octadec-9-enamide

C27H55N2O5S+ — CID 5475250

IUPACmethyl hydrogen sulfate;(E)-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]octadec-9-enamide
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)NCC[N+]1(C)CCCCC1.COS(=O)(=O)O
InChIInChI=1S/C26H50N2O.CH4O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-26(29)27-22-25-28(2)23-19-17-20-24-28;1-5-6(2,3)4/h10-11H,3-9,12-25H2,1-2H3;1H3,(H,2,3,4)/p+1/b11-10+;
InChIKeyUFEHWYROJPLZFI-ASTDGNLGSA-O
MW519.81 g/mol
LogP6.21
Rot. Bonds19

About methyl hydrogen sulfate;(E)-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]octadec-9-enamide

methyl hydrogen sulfate;(E)-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]octadec-9-enamide (PubChem CID 5475250) has the molecular formula C27H55N2O5S+ and a molecular weight of 519.81 g/mol. Its IUPAC name is methyl hydrogen sulfate;(E)-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]octadec-9-enamide.

Molecular Properties

Compound Namemethyl hydrogen sulfate;(E)-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]octadec-9-enamide
PubChem CID5475250
Molecular FormulaC27H55N2O5S+
Molecular Weight519.81 g/mol
Exact Mass519.38
IUPAC Namemethyl hydrogen sulfate;(E)-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]octadec-9-enamide
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)NCC[N+]1(C)CCCCC1.COS(=O)(=O)O
InChIInChI=1S/C26H50N2O.CH4O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-26(29)27-22-25-28(2)23-19-17-20-24-28;1-5-6(2,3)4/h10-11H,3-9,12-25H2,1-2H3;1H3,(H,2,3,4)/p+1/b11-10+;
InChIKeyUFEHWYROJPLZFI-ASTDGNLGSA-O
XLogP6.21
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.81
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl hydrogen sulfate;(E)-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]octadec-9-enamide?
The IUPAC name of methyl hydrogen sulfate;(E)-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]octadec-9-enamide (CID 5475250) is methyl hydrogen sulfate;(E)-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]octadec-9-enamide.
What is the SMILES notation for methyl hydrogen sulfate;(E)-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]octadec-9-enamide?
The canonical SMILES for methyl hydrogen sulfate;(E)-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]octadec-9-enamide is CCCCCCCC/C=C/CCCCCCCC(=O)NCC[N+]1(C)CCCCC1.COS(=O)(=O)O.
What is the InChIKey of methyl hydrogen sulfate;(E)-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]octadec-9-enamide?
The InChIKey is UFEHWYROJPLZFI-ASTDGNLGSA-O. The full InChI is InChI=1S/C26H50N2O.CH4O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-26(29)27-22-25-28(2)23-19-17-20-24-28;1-5-6(2,3)4/h10-11H,3-9,12-25H2,1-2H3;1H3,(H,2,3,4)/p+1/b11-10+;.
What are the key properties of methyl hydrogen sulfate;(E)-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]octadec-9-enamide?
methyl hydrogen sulfate;(E)-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]octadec-9-enamide has a molecular weight of 519.81 g/mol, XLogP of 6.21, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl hydrogen sulfate;(E)-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]octadec-9-enamide is sourced from PubChem (CID 5475250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).