N-[3-(4-ethylmorpholin-4-ium-4-yl)propyl]-16-methylheptadecanamide;ethyl sulfate

C29H60N2O6S — CID 138059615

IUPACN-[3-(4-ethylmorpholin-4-ium-4-yl)propyl]-16-methylheptadecanamide;ethyl sulfate
SMILESCCOS(=O)(=O)[O-].CC[N+]1(CCCNC(=O)CCCCCCCCCCCCCCC(C)C)CCOCC1
InChIInChI=1S/C27H54N2O2.C2H6O4S/c1-4-29(22-24-31-25-23-29)21-17-20-28-27(30)19-16-14-12-10-8-6-5-7-9-11-13-15-18-26(2)3;1-2-6-7(3,4)5/h26H,4-25H2,1-3H3;2H2,1H3,(H,3,4,5)
InChIKeyWYAHGPPRCWPVHB-UHFFFAOYSA-N
MW564.87 g/mol
LogP5.96
Rot. Bonds22

About N-[3-(4-ethylmorpholin-4-ium-4-yl)propyl]-16-methylheptadecanamide;ethyl sulfate

N-[3-(4-ethylmorpholin-4-ium-4-yl)propyl]-16-methylheptadecanamide;ethyl sulfate (PubChem CID 138059615) has the molecular formula C29H60N2O6S and a molecular weight of 564.87 g/mol. Its IUPAC name is N-[3-(4-ethylmorpholin-4-ium-4-yl)propyl]-16-methylheptadecanamide;ethyl sulfate.

Molecular Properties

Compound NameN-[3-(4-ethylmorpholin-4-ium-4-yl)propyl]-16-methylheptadecanamide;ethyl sulfate
PubChem CID138059615
Molecular FormulaC29H60N2O6S
Molecular Weight564.87 g/mol
Exact Mass564.42
IUPAC NameN-[3-(4-ethylmorpholin-4-ium-4-yl)propyl]-16-methylheptadecanamide;ethyl sulfate
SMILESCCOS(=O)(=O)[O-].CC[N+]1(CCCNC(=O)CCCCCCCCCCCCCCC(C)C)CCOCC1
InChIInChI=1S/C27H54N2O2.C2H6O4S/c1-4-29(22-24-31-25-23-29)21-17-20-28-27(30)19-16-14-12-10-8-6-5-7-9-11-13-15-18-26(2)3;1-2-6-7(3,4)5/h26H,4-25H2,1-3H3;2H2,1H3,(H,3,4,5)
InChIKeyWYAHGPPRCWPVHB-UHFFFAOYSA-N
XLogP5.96
TPSA104.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.87
LogP ≤ 55.96
H-Bond Donors ≤ 51
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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-ethylmorpholin-4-ium-4-yl)propyl]-16-methylheptadecanamide;ethyl sulfate?
The IUPAC name of N-[3-(4-ethylmorpholin-4-ium-4-yl)propyl]-16-methylheptadecanamide;ethyl sulfate (CID 138059615) is N-[3-(4-ethylmorpholin-4-ium-4-yl)propyl]-16-methylheptadecanamide;ethyl sulfate.
What is the SMILES notation for N-[3-(4-ethylmorpholin-4-ium-4-yl)propyl]-16-methylheptadecanamide;ethyl sulfate?
The canonical SMILES for N-[3-(4-ethylmorpholin-4-ium-4-yl)propyl]-16-methylheptadecanamide;ethyl sulfate is CCOS(=O)(=O)[O-].CC[N+]1(CCCNC(=O)CCCCCCCCCCCCCCC(C)C)CCOCC1.
What is the InChIKey of N-[3-(4-ethylmorpholin-4-ium-4-yl)propyl]-16-methylheptadecanamide;ethyl sulfate?
The InChIKey is WYAHGPPRCWPVHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H54N2O2.C2H6O4S/c1-4-29(22-24-31-25-23-29)21-17-20-28-27(30)19-16-14-12-10-8-6-5-7-9-11-13-15-18-26(2)3;1-2-6-7(3,4)5/h26H,4-25H2,1-3H3;2H2,1H3,(H,3,4,5).
What are the key properties of N-[3-(4-ethylmorpholin-4-ium-4-yl)propyl]-16-methylheptadecanamide;ethyl sulfate?
N-[3-(4-ethylmorpholin-4-ium-4-yl)propyl]-16-methylheptadecanamide;ethyl sulfate has a molecular weight of 564.87 g/mol, XLogP of 5.96, 22 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-ethylmorpholin-4-ium-4-yl)propyl]-16-methylheptadecanamide;ethyl sulfate is sourced from PubChem (CID 138059615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).