ethyl hydrogen sulfate;(Z)-N-ethyl-N-methyloctadec-9-enamide

C23H47NO5S — CID 174782302

IUPACethyl hydrogen sulfate;(Z)-N-ethyl-N-methyloctadec-9-enamide
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N(C)CC.CCOS(=O)(=O)O
InChIInChI=1S/C21H41NO.C2H6O4S/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(23)22(3)5-2;1-2-6-7(3,4)5/h12-13H,4-11,14-20H2,1-3H3;2H2,1H3,(H,3,4,5)/b13-12-;
InChIKeyZAMPKZSCXUHILP-USGGBSEESA-N
MW449.70 g/mol
LogP6.33
Rot. Bonds18

About ethyl hydrogen sulfate;(Z)-N-ethyl-N-methyloctadec-9-enamide

ethyl hydrogen sulfate;(Z)-N-ethyl-N-methyloctadec-9-enamide (PubChem CID 174782302) has the molecular formula C23H47NO5S and a molecular weight of 449.70 g/mol. Its IUPAC name is ethyl hydrogen sulfate;(Z)-N-ethyl-N-methyloctadec-9-enamide.

Molecular Properties

Compound Nameethyl hydrogen sulfate;(Z)-N-ethyl-N-methyloctadec-9-enamide
PubChem CID174782302
Molecular FormulaC23H47NO5S
Molecular Weight449.70 g/mol
Exact Mass449.32
IUPAC Nameethyl hydrogen sulfate;(Z)-N-ethyl-N-methyloctadec-9-enamide
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N(C)CC.CCOS(=O)(=O)O
InChIInChI=1S/C21H41NO.C2H6O4S/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(23)22(3)5-2;1-2-6-7(3,4)5/h12-13H,4-11,14-20H2,1-3H3;2H2,1H3,(H,3,4,5)/b13-12-;
InChIKeyZAMPKZSCXUHILP-USGGBSEESA-N
XLogP6.33
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.70
LogP ≤ 56.33
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_2', 'substructure': 'N/A'}

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Related Compounds

4-[[(Z)-docos-13-enoyl]-methylamino]butane-1-sulfonic acid
CID 101284668
(Z)-N-methyl-N-[(Z)-octadec-9-enoyl]octadec-9-enamide
CID 87122840
2-[methyl-[(Z)-octadec-9-enoyl]amino]acetic acid;zinc
CID 158929177
2-[methyl(octadec-11-enoyl)amino]acetic acid
CID 175197754
2-[[(E)-hexadec-8-enoyl]-methylamino]acetic acid
CID 20606581
2-[[(Z)-docos-13-enoyl]-methylamino]acetic acid
CID 109374190
(Z)-N-methyl-N-(2-oxopropyl)octadec-9-enamide
CID 158023886
potassium 2-[[(E)-docos-11-enoyl]-methylamino]ethanesulfonate
CID 101283664
(Z)-N,N-di(tetradecanoyl)octadec-9-enamide
CID 175402772
(Z)-N-methoxy-N-methyloctadec-9-enamide
CID 10903483
N-ethoxy-N-methylethanamine;methyl hydrogen sulfate;(Z)-octadec-9-enoic acid
CID 174888113
chromium(3+);tris(2-[methyl-[(Z)-octadec-9-enoyl]amino]acetate)
CID 173332021

Frequently Asked Questions

What is the IUPAC name of ethyl hydrogen sulfate;(Z)-N-ethyl-N-methyloctadec-9-enamide?
The IUPAC name of ethyl hydrogen sulfate;(Z)-N-ethyl-N-methyloctadec-9-enamide (CID 174782302) is ethyl hydrogen sulfate;(Z)-N-ethyl-N-methyloctadec-9-enamide.
What is the SMILES notation for ethyl hydrogen sulfate;(Z)-N-ethyl-N-methyloctadec-9-enamide?
The canonical SMILES for ethyl hydrogen sulfate;(Z)-N-ethyl-N-methyloctadec-9-enamide is CCCCCCCC/C=C\CCCCCCCC(=O)N(C)CC.CCOS(=O)(=O)O.
What is the InChIKey of ethyl hydrogen sulfate;(Z)-N-ethyl-N-methyloctadec-9-enamide?
The InChIKey is ZAMPKZSCXUHILP-USGGBSEESA-N. The full InChI is InChI=1S/C21H41NO.C2H6O4S/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(23)22(3)5-2;1-2-6-7(3,4)5/h12-13H,4-11,14-20H2,1-3H3;2H2,1H3,(H,3,4,5)/b13-12-;.
What are the key properties of ethyl hydrogen sulfate;(Z)-N-ethyl-N-methyloctadec-9-enamide?
ethyl hydrogen sulfate;(Z)-N-ethyl-N-methyloctadec-9-enamide has a molecular weight of 449.70 g/mol, XLogP of 6.33, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl hydrogen sulfate;(Z)-N-ethyl-N-methyloctadec-9-enamide is sourced from PubChem (CID 174782302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).