N-ethoxy-N-methylethanamine;methyl hydrogen sulfate;(Z)-octadec-9-enoic acid

C24H51NO7S — CID 174888113

IUPACN-ethoxy-N-methylethanamine;methyl hydrogen sulfate;(Z)-octadec-9-enoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O.CCON(C)CC.COS(=O)(=O)O
InChIInChI=1S/C18H34O2.C5H13NO.CH4O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-4-6(3)7-5-2;1-5-6(2,3)4/h9-10H,2-8,11-17H2,1H3,(H,19,20);4-5H2,1-3H3;1H3,(H,2,3,4)/b10-9-;;
InChIKeyDIYPNODJDYZKRZ-XXAVUKJNSA-N
MW497.74 g/mol
LogP6.43
Rot. Bonds19

About N-ethoxy-N-methylethanamine;methyl hydrogen sulfate;(Z)-octadec-9-enoic acid

N-ethoxy-N-methylethanamine;methyl hydrogen sulfate;(Z)-octadec-9-enoic acid (PubChem CID 174888113) has the molecular formula C24H51NO7S and a molecular weight of 497.74 g/mol. Its IUPAC name is N-ethoxy-N-methylethanamine;methyl hydrogen sulfate;(Z)-octadec-9-enoic acid.

Molecular Properties

Compound NameN-ethoxy-N-methylethanamine;methyl hydrogen sulfate;(Z)-octadec-9-enoic acid
PubChem CID174888113
Molecular FormulaC24H51NO7S
Molecular Weight497.74 g/mol
Exact Mass497.34
IUPAC NameN-ethoxy-N-methylethanamine;methyl hydrogen sulfate;(Z)-octadec-9-enoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O.CCON(C)CC.COS(=O)(=O)O
InChIInChI=1S/C18H34O2.C5H13NO.CH4O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-4-6(3)7-5-2;1-5-6(2,3)4/h9-10H,2-8,11-17H2,1H3,(H,19,20);4-5H2,1-3H3;1H3,(H,2,3,4)/b10-9-;;
InChIKeyDIYPNODJDYZKRZ-XXAVUKJNSA-N
XLogP6.43
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.74
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

dilithium;hydride;(Z)-octadec-9-enoic acid
CID 174491446
(Z)-hexadec-9-enoic acid;octadecanoic acid;(Z)-octadec-9-enoic acid
CID 157299242
octadecane;octadec-9-enoic acid
CID 158603673
triacont-6-enoic acid
CID 169276816
(E)-hexadec-8-enoic acid
CID 6430788
hexadec-9-enoic acid;(Z)-hexadec-9-enoic acid
CID 87100136
decanoic acid;octadec-9-enoic acid
CID 173212255
(Z)-pentadec-6-enoic acid
CID 13128939
(Z)-(1613C)hexadec-9-enoic acid
CID 171379046
(E)-nonadec-7-enoic acid
CID 5312514
(7Z,15Z)-docosa-7,15-dienoic acid
CID 52921832
(23E,29E)-heptatriaconta-23,29-dienoic acid
CID 87652352

Frequently Asked Questions

What is the IUPAC name of N-ethoxy-N-methylethanamine;methyl hydrogen sulfate;(Z)-octadec-9-enoic acid?
The IUPAC name of N-ethoxy-N-methylethanamine;methyl hydrogen sulfate;(Z)-octadec-9-enoic acid (CID 174888113) is N-ethoxy-N-methylethanamine;methyl hydrogen sulfate;(Z)-octadec-9-enoic acid.
What is the SMILES notation for N-ethoxy-N-methylethanamine;methyl hydrogen sulfate;(Z)-octadec-9-enoic acid?
The canonical SMILES for N-ethoxy-N-methylethanamine;methyl hydrogen sulfate;(Z)-octadec-9-enoic acid is CCCCCCCC/C=C\CCCCCCCC(=O)O.CCON(C)CC.COS(=O)(=O)O.
What is the InChIKey of N-ethoxy-N-methylethanamine;methyl hydrogen sulfate;(Z)-octadec-9-enoic acid?
The InChIKey is DIYPNODJDYZKRZ-XXAVUKJNSA-N. The full InChI is InChI=1S/C18H34O2.C5H13NO.CH4O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-4-6(3)7-5-2;1-5-6(2,3)4/h9-10H,2-8,11-17H2,1H3,(H,19,20);4-5H2,1-3H3;1H3,(H,2,3,4)/b10-9-;;.
What are the key properties of N-ethoxy-N-methylethanamine;methyl hydrogen sulfate;(Z)-octadec-9-enoic acid?
N-ethoxy-N-methylethanamine;methyl hydrogen sulfate;(Z)-octadec-9-enoic acid has a molecular weight of 497.74 g/mol, XLogP of 6.43, 19 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethoxy-N-methylethanamine;methyl hydrogen sulfate;(Z)-octadec-9-enoic acid is sourced from PubChem (CID 174888113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).