3-[diethyl-[2-(4-hexadecoxy-4-oxoniumylidenebutanoyl)oxyethyl]azaniumyl]propane-1-sulfonate

C29H58NO7S+ — CID 100965347

IUPAC3-[diethyl-[2-(4-hexadecoxy-4-oxoniumylidenebutanoyl)oxyethyl]azaniumyl]propane-1-sulfonate
SMILES[H]/[O+]=C(/CCC(=O)OCC[N+](CC)(CC)CCCS(=O)(=O)[O-])OCCCCCCCCCCCCCCCC
InChIInChI=1S/C29H57NO7S/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-25-36-28(31)21-22-29(32)37-26-24-30(5-2,6-3)23-20-27-38(33,34)35/h4-27H2,1-3H3/p+1
InChIKeyCQUPTGGCTFDAJE-UHFFFAOYSA-O
MW564.85 g/mol
LogP6.10
Rot. Bonds27

About 3-[diethyl-[2-(4-hexadecoxy-4-oxoniumylidenebutanoyl)oxyethyl]azaniumyl]propane-1-sulfonate

3-[diethyl-[2-(4-hexadecoxy-4-oxoniumylidenebutanoyl)oxyethyl]azaniumyl]propane-1-sulfonate (PubChem CID 100965347) has the molecular formula C29H58NO7S+ and a molecular weight of 564.85 g/mol. Its IUPAC name is 3-[diethyl-[2-(4-hexadecoxy-4-oxoniumylidenebutanoyl)oxyethyl]azaniumyl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[diethyl-[2-(4-hexadecoxy-4-oxoniumylidenebutanoyl)oxyethyl]azaniumyl]propane-1-sulfonate
PubChem CID100965347
Molecular FormulaC29H58NO7S+
Molecular Weight564.85 g/mol
Exact Mass564.39
IUPAC Name3-[diethyl-[2-(4-hexadecoxy-4-oxoniumylidenebutanoyl)oxyethyl]azaniumyl]propane-1-sulfonate
SMILES[H]/[O+]=C(/CCC(=O)OCC[N+](CC)(CC)CCCS(=O)(=O)[O-])OCCCCCCCCCCCCCCCC
InChIInChI=1S/C29H57NO7S/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-25-36-28(31)21-22-29(32)37-26-24-30(5-2,6-3)23-20-27-38(33,34)35/h4-27H2,1-3H3/p+1
InChIKeyCQUPTGGCTFDAJE-UHFFFAOYSA-O
XLogP6.10
TPSA114.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.85
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', '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

4-octanoyloxybutane-1-sulfonate
CID 140615813
3-[diethyl-[2-(2-methyl-1-oxoniumylideneprop-2-enoxy)ethyl]azaniumyl]propane-1-sulfonate
CID 101198873
2-dodecanoyloxyethyl-diethyl-tetradecylazanium chloride
CID 14625534
3-[diethyl-[2-(2-methylpropanoyloxy)ethyl]azaniumyl]propane-1-sulfonate
CID 171465470
dimethyl-[2-(4-nonoxy-4-oxobutanoyl)oxyethyl]-(3-sulfopropyl)azanium
CID 59280959
tributyl(2-hexadecanoyloxyethyl)azanium
CID 10951736
3-(trioctylazaniumyl)propane-1-sulfonate
CID 172850397
3-[[2-(2-dodecoxyethoxy)-2-oxoethyl]-dimethylazaniumyl]propane-1-sulfonate
CID 177466237
ethyl-(2-hydroxyethyl)-bis(2-octadecanoyloxyethyl)azanium;methyl sulfate
CID 88964726
1-O-octyl 4-O-undecyl butanedioate
CID 91702141
dihexadecyl butanedioate
CID 3572854
1-O-dodecyl 4-O-octadecyl butanedioate
CID 151076861

Frequently Asked Questions

What is the IUPAC name of 3-[diethyl-[2-(4-hexadecoxy-4-oxoniumylidenebutanoyl)oxyethyl]azaniumyl]propane-1-sulfonate?
The IUPAC name of 3-[diethyl-[2-(4-hexadecoxy-4-oxoniumylidenebutanoyl)oxyethyl]azaniumyl]propane-1-sulfonate (CID 100965347) is 3-[diethyl-[2-(4-hexadecoxy-4-oxoniumylidenebutanoyl)oxyethyl]azaniumyl]propane-1-sulfonate.
What is the SMILES notation for 3-[diethyl-[2-(4-hexadecoxy-4-oxoniumylidenebutanoyl)oxyethyl]azaniumyl]propane-1-sulfonate?
The canonical SMILES for 3-[diethyl-[2-(4-hexadecoxy-4-oxoniumylidenebutanoyl)oxyethyl]azaniumyl]propane-1-sulfonate is [H]/[O+]=C(/CCC(=O)OCC[N+](CC)(CC)CCCS(=O)(=O)[O-])OCCCCCCCCCCCCCCCC.
What is the InChIKey of 3-[diethyl-[2-(4-hexadecoxy-4-oxoniumylidenebutanoyl)oxyethyl]azaniumyl]propane-1-sulfonate?
The InChIKey is CQUPTGGCTFDAJE-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H57NO7S/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-25-36-28(31)21-22-29(32)37-26-24-30(5-2,6-3)23-20-27-38(33,34)35/h4-27H2,1-3H3/p+1.
What are the key properties of 3-[diethyl-[2-(4-hexadecoxy-4-oxoniumylidenebutanoyl)oxyethyl]azaniumyl]propane-1-sulfonate?
3-[diethyl-[2-(4-hexadecoxy-4-oxoniumylidenebutanoyl)oxyethyl]azaniumyl]propane-1-sulfonate has a molecular weight of 564.85 g/mol, XLogP of 6.10, 27 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[diethyl-[2-(4-hexadecoxy-4-oxoniumylidenebutanoyl)oxyethyl]azaniumyl]propane-1-sulfonate is sourced from PubChem (CID 100965347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).