1-(dodecanoylamino)propyl-trimethylazanium;methyl sulfate

C19H42N2O5S — CID 22989050

IUPAC1-(dodecanoylamino)propyl-trimethylazanium;methyl sulfate
SMILESCCCCCCCCCCCC(=O)NC(CC)[N+](C)(C)C.COS(=O)(=O)[O-]
InChIInChI=1S/C18H38N2O.CH4O4S/c1-6-8-9-10-11-12-13-14-15-16-18(21)19-17(7-2)20(3,4)5;1-5-6(2,3)4/h17H,6-16H2,1-5H3;1H3,(H,2,3,4)
InChIKeyGZDHJUMRGIFPFX-UHFFFAOYSA-N
MW410.62 g/mol
LogP3.56
Rot. Bonds14

About 1-(dodecanoylamino)propyl-trimethylazanium;methyl sulfate

1-(dodecanoylamino)propyl-trimethylazanium;methyl sulfate (PubChem CID 22989050) has the molecular formula C19H42N2O5S and a molecular weight of 410.62 g/mol. Its IUPAC name is 1-(dodecanoylamino)propyl-trimethylazanium;methyl sulfate.

Molecular Properties

Compound Name1-(dodecanoylamino)propyl-trimethylazanium;methyl sulfate
PubChem CID22989050
Molecular FormulaC19H42N2O5S
Molecular Weight410.62 g/mol
Exact Mass410.28
IUPAC Name1-(dodecanoylamino)propyl-trimethylazanium;methyl sulfate
SMILESCCCCCCCCCCCC(=O)NC(CC)[N+](C)(C)C.COS(=O)(=O)[O-]
InChIInChI=1S/C18H38N2O.CH4O4S/c1-6-8-9-10-11-12-13-14-15-16-18(21)19-17(7-2)20(3,4)5;1-5-6(2,3)4/h17H,6-16H2,1-5H3;1H3,(H,2,3,4)
InChIKeyGZDHJUMRGIFPFX-UHFFFAOYSA-N
XLogP3.56
TPSA95.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.62
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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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Related Compounds

trimethyl-[1-(octadecanoylamino)propyl]azanium chloride
CID 3015842
N,N-dimethylmethanamine;trimethyl-[1-(octadecanoylamino)propyl]azanium;hydrochloride
CID 175534210
ethyl-dimethyl-[1-(nonanoylamino)propyl]azanium
CID 175120674
diethyl-methyl-[1-(octadecanoylamino)propyl]azanium
CID 19831619
1-(dodecanoylamino)propyl-(1-hydroxyethyl)-dimethylazanium
CID 87078241
methyl sulfate;trimethyl(3-oxotetradecyl)azanium
CID 156768966
1-(hexadecanoylamino)propane-1-sulfonic acid
CID 156636169
N-pentan-3-yldocosanamide
CID 123339332
bis[1-(dodecanoylamino)ethyl]-dimethylazanium chloride
CID 23119748
sodium 1-(octadecanoylamino)ethanesulfonic acid
CID 20529853
N-[1-(octanoylamino)propyl]octanamide
CID 175099053
sodium 2-[2-[2-(dodecanoylamino)butoxy]ethoxy]ethyl sulfate
CID 165390325

Frequently Asked Questions

What is the IUPAC name of 1-(dodecanoylamino)propyl-trimethylazanium;methyl sulfate?
The IUPAC name of 1-(dodecanoylamino)propyl-trimethylazanium;methyl sulfate (CID 22989050) is 1-(dodecanoylamino)propyl-trimethylazanium;methyl sulfate.
What is the SMILES notation for 1-(dodecanoylamino)propyl-trimethylazanium;methyl sulfate?
The canonical SMILES for 1-(dodecanoylamino)propyl-trimethylazanium;methyl sulfate is CCCCCCCCCCCC(=O)NC(CC)[N+](C)(C)C.COS(=O)(=O)[O-].
What is the InChIKey of 1-(dodecanoylamino)propyl-trimethylazanium;methyl sulfate?
The InChIKey is GZDHJUMRGIFPFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38N2O.CH4O4S/c1-6-8-9-10-11-12-13-14-15-16-18(21)19-17(7-2)20(3,4)5;1-5-6(2,3)4/h17H,6-16H2,1-5H3;1H3,(H,2,3,4).
What are the key properties of 1-(dodecanoylamino)propyl-trimethylazanium;methyl sulfate?
1-(dodecanoylamino)propyl-trimethylazanium;methyl sulfate has a molecular weight of 410.62 g/mol, XLogP of 3.56, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dodecanoylamino)propyl-trimethylazanium;methyl sulfate is sourced from PubChem (CID 22989050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).