ethyl 2-methyl-6-[[(Z)-octadec-9-enoyl]amino]hexane-2-sulfonate

C27H53NO4S — CID 141132804

IUPACethyl 2-methyl-6-[[(Z)-octadec-9-enoyl]amino]hexane-2-sulfonate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)NCCCCC(C)(C)S(=O)(=O)OCC
InChIInChI=1S/C27H53NO4S/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-26(29)28-25-22-21-24-27(3,4)33(30,31)32-6-2/h13-14H,5-12,15-25H2,1-4H3,(H,28,29)/b14-13-
InChIKeySHZRBGWRUHUEKW-YPKPFQOOSA-N
MW487.79 g/mol
LogP7.46
Rot. Bonds23

About ethyl 2-methyl-6-[[(Z)-octadec-9-enoyl]amino]hexane-2-sulfonate

ethyl 2-methyl-6-[[(Z)-octadec-9-enoyl]amino]hexane-2-sulfonate (PubChem CID 141132804) has the molecular formula C27H53NO4S and a molecular weight of 487.79 g/mol. Its IUPAC name is ethyl 2-methyl-6-[[(Z)-octadec-9-enoyl]amino]hexane-2-sulfonate.

Molecular Properties

Compound Nameethyl 2-methyl-6-[[(Z)-octadec-9-enoyl]amino]hexane-2-sulfonate
PubChem CID141132804
Molecular FormulaC27H53NO4S
Molecular Weight487.79 g/mol
Exact Mass487.37
IUPAC Nameethyl 2-methyl-6-[[(Z)-octadec-9-enoyl]amino]hexane-2-sulfonate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)NCCCCC(C)(C)S(=O)(=O)OCC
InChIInChI=1S/C27H53NO4S/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-26(29)28-25-22-21-24-27(3,4)33(30,31)32-6-2/h13-14H,5-12,15-25H2,1-4H3,(H,28,29)/b14-13-
InChIKeySHZRBGWRUHUEKW-YPKPFQOOSA-N
XLogP7.46
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.79
LogP ≤ 57.46
H-Bond Donors ≤ 51
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': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze ethyl 2-methyl-6-[[(Z)-octadec-9-enoyl]amino]hexane-2-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-hexadecyloctadec-9-enamide;sulfuric acid
CID 173436685
N-tetradecyloctadec-9-enamide
CID 90860718
(E)-N-[6-[[(E)-octadec-9-enoyl]amino]hexyl]octadec-9-enamide
CID 6296113
N-docos-13-enylhexadecanamide
CID 54193549
(Z)-N-tetradecyldocos-13-enamide
CID 142707286
N-hexyloctadec-9-enamide
CID 57210632
(Z)-N-hexadecyloctadec-9-enamide
CID 87108335
(E)-N-pentadecyloctadec-9-enamide
CID 166963229
(Z)-N-dodecyldocos-13-enamide
CID 87733981
N-[18-[2-(octadec-9-enoylamino)ethylamino]-18-oxooctadec-9-enyl]docos-13-enamide
CID 123913182
(Z)-N-[3-[[(Z)-octadec-9-enoyl]amino]propyl]octadec-9-enamide
CID 87571008
(Z)-N-butyloctadec-9-enamide
CID 6436496

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-6-[[(Z)-octadec-9-enoyl]amino]hexane-2-sulfonate?
The IUPAC name of ethyl 2-methyl-6-[[(Z)-octadec-9-enoyl]amino]hexane-2-sulfonate (CID 141132804) is ethyl 2-methyl-6-[[(Z)-octadec-9-enoyl]amino]hexane-2-sulfonate.
What is the SMILES notation for ethyl 2-methyl-6-[[(Z)-octadec-9-enoyl]amino]hexane-2-sulfonate?
The canonical SMILES for ethyl 2-methyl-6-[[(Z)-octadec-9-enoyl]amino]hexane-2-sulfonate is CCCCCCCC/C=C\CCCCCCCC(=O)NCCCCC(C)(C)S(=O)(=O)OCC.
What is the InChIKey of ethyl 2-methyl-6-[[(Z)-octadec-9-enoyl]amino]hexane-2-sulfonate?
The InChIKey is SHZRBGWRUHUEKW-YPKPFQOOSA-N. The full InChI is InChI=1S/C27H53NO4S/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-26(29)28-25-22-21-24-27(3,4)33(30,31)32-6-2/h13-14H,5-12,15-25H2,1-4H3,(H,28,29)/b14-13-.
What are the key properties of ethyl 2-methyl-6-[[(Z)-octadec-9-enoyl]amino]hexane-2-sulfonate?
ethyl 2-methyl-6-[[(Z)-octadec-9-enoyl]amino]hexane-2-sulfonate has a molecular weight of 487.79 g/mol, XLogP of 7.46, 23 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-6-[[(Z)-octadec-9-enoyl]amino]hexane-2-sulfonate is sourced from PubChem (CID 141132804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).