3-[4-[2-[2-(2-octadecoxyethoxy)ethoxy]ethyl]morpholin-4-ium-4-yl]propane-1-sulfonic acid

C31H64NO7S+ — CID 88699203

IUPAC3-[4-[2-[2-(2-octadecoxyethoxy)ethoxy]ethyl]morpholin-4-ium-4-yl]propane-1-sulfonic acid
SMILESCCCCCCCCCCCCCCCCCCOCCOCCOCC[N+]1(CCCS(=O)(=O)O)CCOCC1
InChIInChI=1S/C31H63NO7S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-36-27-29-39-30-28-38-26-22-32(20-24-37-25-21-32)19-18-31-40(33,34)35/h2-31H2,1H3/p+1
InChIKeyGLKCTAIFWAMEAT-UHFFFAOYSA-O
MW594.92 g/mol
LogP6.42
Rot. Bonds30

About 3-[4-[2-[2-(2-octadecoxyethoxy)ethoxy]ethyl]morpholin-4-ium-4-yl]propane-1-sulfonic acid

3-[4-[2-[2-(2-octadecoxyethoxy)ethoxy]ethyl]morpholin-4-ium-4-yl]propane-1-sulfonic acid (PubChem CID 88699203) has the molecular formula C31H64NO7S+ and a molecular weight of 594.92 g/mol. Its IUPAC name is 3-[4-[2-[2-(2-octadecoxyethoxy)ethoxy]ethyl]morpholin-4-ium-4-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[4-[2-[2-(2-octadecoxyethoxy)ethoxy]ethyl]morpholin-4-ium-4-yl]propane-1-sulfonic acid
PubChem CID88699203
Molecular FormulaC31H64NO7S+
Molecular Weight594.92 g/mol
Exact Mass594.44
IUPAC Name3-[4-[2-[2-(2-octadecoxyethoxy)ethoxy]ethyl]morpholin-4-ium-4-yl]propane-1-sulfonic acid
SMILESCCCCCCCCCCCCCCCCCCOCCOCCOCC[N+]1(CCCS(=O)(=O)O)CCOCC1
InChIInChI=1S/C31H63NO7S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-36-27-29-39-30-28-38-26-22-32(20-24-37-25-21-32)19-18-31-40(33,34)35/h2-31H2,1H3/p+1
InChIKeyGLKCTAIFWAMEAT-UHFFFAOYSA-O
XLogP6.42
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds30
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.92
LogP ≤ 56.42
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'}

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Related Compounds

3-[2-[2-[2-[2-(2-tridecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propane-1-sulfonic acid
CID 59638865
4-butyl-4-[2-(2-methoxyethoxy)ethyl]morpholin-4-ium
CID 154509594
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-docosoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanesulfonic acid
CID 175793636
4-dodecyl-4-hexylmorpholin-4-ium
CID 158333828
4-ethyl-4-[4-[4-(4-ethylmorpholin-4-ium-4-yl)butoxy]butyl]morpholin-4-ium
CID 118941090
4-[2-(2-methoxyethoxy)ethyl]-4-propylmorpholin-4-ium
CID 154509592
2-(4-hexadecylmorpholin-4-ium-4-yl)acetic acid
CID 58880786
azane;sulfuric acid;1-undecoxyundecane
CID 174702560
1,4-dioxane;1-pentoxypentane
CID 174356603
disodium;1-hexadecoxyhexadecane;oxirane;sulfate
CID 174533753
10-nonoxydec-7-ene-1-sulfonic acid
CID 74380555
sodium;hydride;sulfuric acid;1-tetradecoxytetradecane
CID 173005905

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[2-(2-octadecoxyethoxy)ethoxy]ethyl]morpholin-4-ium-4-yl]propane-1-sulfonic acid?
The IUPAC name of 3-[4-[2-[2-(2-octadecoxyethoxy)ethoxy]ethyl]morpholin-4-ium-4-yl]propane-1-sulfonic acid (CID 88699203) is 3-[4-[2-[2-(2-octadecoxyethoxy)ethoxy]ethyl]morpholin-4-ium-4-yl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[4-[2-[2-(2-octadecoxyethoxy)ethoxy]ethyl]morpholin-4-ium-4-yl]propane-1-sulfonic acid?
The canonical SMILES for 3-[4-[2-[2-(2-octadecoxyethoxy)ethoxy]ethyl]morpholin-4-ium-4-yl]propane-1-sulfonic acid is CCCCCCCCCCCCCCCCCCOCCOCCOCC[N+]1(CCCS(=O)(=O)O)CCOCC1.
What is the InChIKey of 3-[4-[2-[2-(2-octadecoxyethoxy)ethoxy]ethyl]morpholin-4-ium-4-yl]propane-1-sulfonic acid?
The InChIKey is GLKCTAIFWAMEAT-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H63NO7S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-36-27-29-39-30-28-38-26-22-32(20-24-37-25-21-32)19-18-31-40(33,34)35/h2-31H2,1H3/p+1.
What are the key properties of 3-[4-[2-[2-(2-octadecoxyethoxy)ethoxy]ethyl]morpholin-4-ium-4-yl]propane-1-sulfonic acid?
3-[4-[2-[2-(2-octadecoxyethoxy)ethoxy]ethyl]morpholin-4-ium-4-yl]propane-1-sulfonic acid has a molecular weight of 594.92 g/mol, XLogP of 6.42, 30 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[2-(2-octadecoxyethoxy)ethoxy]ethyl]morpholin-4-ium-4-yl]propane-1-sulfonic acid is sourced from PubChem (CID 88699203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).