dimethyl-(3-sulfopropyl)-[2-(2,2,4,4-tetramethyl-5-oxo-5-propoxypentanoyl)oxyethyl]azanium

C19H38NO7S+ — CID 90180350

IUPACdimethyl-(3-sulfopropyl)-[2-(2,2,4,4-tetramethyl-5-oxo-5-propoxypentanoyl)oxyethyl]azanium
SMILESCCCOC(=O)C(C)(C)CC(C)(C)C(=O)OCC[N+](C)(C)CCCS(=O)(=O)O
InChIInChI=1S/C19H37NO7S/c1-8-12-26-16(21)18(2,3)15-19(4,5)17(22)27-13-11-20(6,7)10-9-14-28(23,24)25/h8-15H2,1-7H3/p+1
InChIKeyDCISWMVQWCJCTB-UHFFFAOYSA-O
MW424.58 g/mol
LogP2.28
Rot. Bonds13

About dimethyl-(3-sulfopropyl)-[2-(2,2,4,4-tetramethyl-5-oxo-5-propoxypentanoyl)oxyethyl]azanium

dimethyl-(3-sulfopropyl)-[2-(2,2,4,4-tetramethyl-5-oxo-5-propoxypentanoyl)oxyethyl]azanium (PubChem CID 90180350) has the molecular formula C19H38NO7S+ and a molecular weight of 424.58 g/mol. Its IUPAC name is dimethyl-(3-sulfopropyl)-[2-(2,2,4,4-tetramethyl-5-oxo-5-propoxypentanoyl)oxyethyl]azanium.

Molecular Properties

Compound Namedimethyl-(3-sulfopropyl)-[2-(2,2,4,4-tetramethyl-5-oxo-5-propoxypentanoyl)oxyethyl]azanium
PubChem CID90180350
Molecular FormulaC19H38NO7S+
Molecular Weight424.58 g/mol
Exact Mass424.24
IUPAC Namedimethyl-(3-sulfopropyl)-[2-(2,2,4,4-tetramethyl-5-oxo-5-propoxypentanoyl)oxyethyl]azanium
SMILESCCCOC(=O)C(C)(C)CC(C)(C)C(=O)OCC[N+](C)(C)CCCS(=O)(=O)O
InChIInChI=1S/C19H37NO7S/c1-8-12-26-16(21)18(2,3)15-19(4,5)17(22)27-13-11-20(6,7)10-9-14-28(23,24)25/h8-15H2,1-7H3/p+1
InChIKeyDCISWMVQWCJCTB-UHFFFAOYSA-O
XLogP2.28
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.58
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-(2,2-dimethylbutanoyloxy)ethyl-dimethyl-(3-sulfopropyl)azanium
CID 59513010
3-[dimethyl-[2-(2,2,4-trimethyl-5-oxo-5-propoxypentanoyl)oxyethyl]azaniumyl]propane-1-sulfonate
CID 123695106
3-[dimethyl-[2-[2,2,4,4-tetramethyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]oxyethyl]azaniumyl]propane-1-sulfonate
CID 123819619
2-acetyloxyethyl-dimethyl-(3-sulfopropyl)azanium
CID 58841216
3-[2-(2-ethyl-2,4,4-trimethyl-5-octadecoxy-5-oxopentanoyl)oxyethyl-dimethylazaniumyl]propane-1-sulfonate
CID 123724541
3-[2-(5-butoxy-2,2,4-trimethyl-5-oxopentanoyl)oxyethyl-dimethylazaniumyl]propane-1-sulfonate
CID 123355432
dimethyl-[2-(4-nonoxy-4-oxobutanoyl)oxyethyl]-(3-sulfopropyl)azanium
CID 59280959
dimethyl-[2-(methylcarbamoyloxy)ethyl]-(3-sulfopropyl)azanium
CID 162702755
3-[dimethyl-[2-(2,2,3,3-tetramethylbutanoyloxy)ethyl]azaniumyl]propane-1-sulfonate
CID 20759324
12-[dimethyl(3-sulfopropyl)azaniumyl]dodecyl-dodecyl-dimethylazanium
CID 15497410
8-[dimethyl(3-sulfopropyl)azaniumyl]octyl-dodecyl-dimethylazanium
CID 11753426
(4-amino-4-oxobutyl)-dimethyl-(3-sulfopropyl)azanium
CID 122550419

Frequently Asked Questions

What is the IUPAC name of dimethyl-(3-sulfopropyl)-[2-(2,2,4,4-tetramethyl-5-oxo-5-propoxypentanoyl)oxyethyl]azanium?
The IUPAC name of dimethyl-(3-sulfopropyl)-[2-(2,2,4,4-tetramethyl-5-oxo-5-propoxypentanoyl)oxyethyl]azanium (CID 90180350) is dimethyl-(3-sulfopropyl)-[2-(2,2,4,4-tetramethyl-5-oxo-5-propoxypentanoyl)oxyethyl]azanium.
What is the SMILES notation for dimethyl-(3-sulfopropyl)-[2-(2,2,4,4-tetramethyl-5-oxo-5-propoxypentanoyl)oxyethyl]azanium?
The canonical SMILES for dimethyl-(3-sulfopropyl)-[2-(2,2,4,4-tetramethyl-5-oxo-5-propoxypentanoyl)oxyethyl]azanium is CCCOC(=O)C(C)(C)CC(C)(C)C(=O)OCC[N+](C)(C)CCCS(=O)(=O)O.
What is the InChIKey of dimethyl-(3-sulfopropyl)-[2-(2,2,4,4-tetramethyl-5-oxo-5-propoxypentanoyl)oxyethyl]azanium?
The InChIKey is DCISWMVQWCJCTB-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H37NO7S/c1-8-12-26-16(21)18(2,3)15-19(4,5)17(22)27-13-11-20(6,7)10-9-14-28(23,24)25/h8-15H2,1-7H3/p+1.
What are the key properties of dimethyl-(3-sulfopropyl)-[2-(2,2,4,4-tetramethyl-5-oxo-5-propoxypentanoyl)oxyethyl]azanium?
dimethyl-(3-sulfopropyl)-[2-(2,2,4,4-tetramethyl-5-oxo-5-propoxypentanoyl)oxyethyl]azanium has a molecular weight of 424.58 g/mol, XLogP of 2.28, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-(3-sulfopropyl)-[2-(2,2,4,4-tetramethyl-5-oxo-5-propoxypentanoyl)oxyethyl]azanium is sourced from PubChem (CID 90180350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).