3-[[5-(dodecylamino)-5-oxopentyl]-dimethylazaniumyl]propane-1-sulfonate

C22H46N2O4S — CID 126689664

IUPAC3-[[5-(dodecylamino)-5-oxopentyl]-dimethylazaniumyl]propane-1-sulfonate
SMILESCCCCCCCCCCCCNC(=O)CCCC[N+](C)(C)CCCS(=O)(=O)[O-]
InChIInChI=1S/C22H46N2O4S/c1-4-5-6-7-8-9-10-11-12-14-18-23-22(25)17-13-15-19-24(2,3)20-16-21-29(26,27)28/h4-21H2,1-3H3,(H-,23,25,26,27,28)
InChIKeyZWQNTDCLLSPBMV-UHFFFAOYSA-N
MW434.69 g/mol
LogP4.21
Rot. Bonds20

About 3-[[5-(dodecylamino)-5-oxopentyl]-dimethylazaniumyl]propane-1-sulfonate

3-[[5-(dodecylamino)-5-oxopentyl]-dimethylazaniumyl]propane-1-sulfonate (PubChem CID 126689664) has the molecular formula C22H46N2O4S and a molecular weight of 434.69 g/mol. Its IUPAC name is 3-[[5-(dodecylamino)-5-oxopentyl]-dimethylazaniumyl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[[5-(dodecylamino)-5-oxopentyl]-dimethylazaniumyl]propane-1-sulfonate
PubChem CID126689664
Molecular FormulaC22H46N2O4S
Molecular Weight434.69 g/mol
Exact Mass434.32
IUPAC Name3-[[5-(dodecylamino)-5-oxopentyl]-dimethylazaniumyl]propane-1-sulfonate
SMILESCCCCCCCCCCCCNC(=O)CCCC[N+](C)(C)CCCS(=O)(=O)[O-]
InChIInChI=1S/C22H46N2O4S/c1-4-5-6-7-8-9-10-11-12-14-18-23-22(25)17-13-15-19-24(2,3)20-16-21-29(26,27)28/h4-21H2,1-3H3,(H-,23,25,26,27,28)
InChIKeyZWQNTDCLLSPBMV-UHFFFAOYSA-N
XLogP4.21
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.69
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-[3-(hexadecanoylamino)propyl-dimethylazaniumyl]butane-1-sulfonate
CID 59639243
dimethyl-[3-(pentadecanoylamino)propyl]-(3-sulfopropyl)azanium
CID 101277874
dimethyl-[3-(octadecanoylamino)propyl]-octadecylazanium
CID 22757067
3-(dodecanoylamino)propyl-dimethyl-tetradecylazanium chloride
CID 88804757
3-[dimethyl(undecyl)azaniumyl]propane-1-sulfonate
CID 177400937
sodium 2-(octadecanoylamino)ethanesulfonate
CID 23664344
3-[dimethyl(tridecyl)azaniumyl]propane-1-sulfonate;hydron
CID 101332740
tris(3-(dodecanoylamino)propyl-(2-hydroxyethyl)-dimethylazanium);nitrate;sulfate
CID 139888846
3-[dimethyl-[7-(prop-2-enoylamino)heptyl]azaniumyl]propane-1-sulfonate
CID 118143737
dimethyl-bis[2-(tetradecanoylamino)ethyl]azanium
CID 166487544
4-[dimethyl(pentadecyl)azaniumyl]butane-1-sulfonate
CID 59502469
[6-(butylamino)-6-oxohexyl]-(3-hydroxypropyl)-dimethylazanium
CID 176700220

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(dodecylamino)-5-oxopentyl]-dimethylazaniumyl]propane-1-sulfonate?
The IUPAC name of 3-[[5-(dodecylamino)-5-oxopentyl]-dimethylazaniumyl]propane-1-sulfonate (CID 126689664) is 3-[[5-(dodecylamino)-5-oxopentyl]-dimethylazaniumyl]propane-1-sulfonate.
What is the SMILES notation for 3-[[5-(dodecylamino)-5-oxopentyl]-dimethylazaniumyl]propane-1-sulfonate?
The canonical SMILES for 3-[[5-(dodecylamino)-5-oxopentyl]-dimethylazaniumyl]propane-1-sulfonate is CCCCCCCCCCCCNC(=O)CCCC[N+](C)(C)CCCS(=O)(=O)[O-].
What is the InChIKey of 3-[[5-(dodecylamino)-5-oxopentyl]-dimethylazaniumyl]propane-1-sulfonate?
The InChIKey is ZWQNTDCLLSPBMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H46N2O4S/c1-4-5-6-7-8-9-10-11-12-14-18-23-22(25)17-13-15-19-24(2,3)20-16-21-29(26,27)28/h4-21H2,1-3H3,(H-,23,25,26,27,28).
What are the key properties of 3-[[5-(dodecylamino)-5-oxopentyl]-dimethylazaniumyl]propane-1-sulfonate?
3-[[5-(dodecylamino)-5-oxopentyl]-dimethylazaniumyl]propane-1-sulfonate has a molecular weight of 434.69 g/mol, XLogP of 4.21, 20 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(dodecylamino)-5-oxopentyl]-dimethylazaniumyl]propane-1-sulfonate is sourced from PubChem (CID 126689664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).