ethyl-di(hexadecanoyl)-propylazanium;methyl sulfate

C38H77NO6S — CID 141238629

IUPACethyl-di(hexadecanoyl)-propylazanium;methyl sulfate
SMILESCCCCCCCCCCCCCCCC(=O)[N+](CC)(CCC)C(=O)CCCCCCCCCCCCCCC.COS(=O)(=O)[O-]
InChIInChI=1S/C37H74NO2.CH4O4S/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-36(39)38(8-4,35-7-3)37(40)34-32-30-28-26-24-22-20-18-16-14-12-10-6-2;1-5-6(2,3)4/h5-35H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyLBXAYFJNMSJZHA-UHFFFAOYSA-M
MW676.10 g/mol
LogP11.34
Rot. Bonds32

About ethyl-di(hexadecanoyl)-propylazanium;methyl sulfate

ethyl-di(hexadecanoyl)-propylazanium;methyl sulfate (PubChem CID 141238629) has the molecular formula C38H77NO6S and a molecular weight of 676.10 g/mol. Its IUPAC name is ethyl-di(hexadecanoyl)-propylazanium;methyl sulfate.

Molecular Properties

Compound Nameethyl-di(hexadecanoyl)-propylazanium;methyl sulfate
PubChem CID141238629
Molecular FormulaC38H77NO6S
Molecular Weight676.10 g/mol
Exact Mass675.55
IUPAC Nameethyl-di(hexadecanoyl)-propylazanium;methyl sulfate
SMILESCCCCCCCCCCCCCCCC(=O)[N+](CC)(CCC)C(=O)CCCCCCCCCCCCCCC.COS(=O)(=O)[O-]
InChIInChI=1S/C37H74NO2.CH4O4S/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-36(39)38(8-4,35-7-3)37(40)34-32-30-28-26-24-22-20-18-16-14-12-10-6-2;1-5-6(2,3)4/h5-35H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyLBXAYFJNMSJZHA-UHFFFAOYSA-M
XLogP11.34
TPSA100.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds32
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.10
LogP ≤ 511.34
H-Bond Donors ≤ 50
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'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

methyl sulfate;trimethyl(3-oxotetradecyl)azanium
CID 156768966
ethyl-dihexadecyl-hydroxyazanium;methyl sulfate
CID 22121726
dihexadecyl(dimethyl)azanium;methyl sulfate
CID 22035523
methyl sulfate;tris(2-hydroxyethyl)-octadecylazanium
CID 158435690
ethyl-(2-hydroxyethyl)-bis(2-octadecanoyloxyethyl)azanium;methyl sulfate
CID 88964726
azane;methyl sulfate;trimethyl(tetradecyl)azanium
CID 172859369
2-hydroxyethyl-di(octadecanoyl)azanium;methyl sulfate
CID 163365296
1-(dodecanoylamino)propyl-trimethylazanium;methyl sulfate
CID 22989050
4-(methyl-propyl-tetradecanoylazaniumyl)butane-1-sulfonate
CID 172786717
ethyl-(2-hydroxyethyl)-methyl-pentylazanium;methyl sulfate
CID 174657208
methyl sulfate;undecylazanium
CID 18691759
methyl sulfate;nonadecylsulfanium
CID 160994497

Frequently Asked Questions

What is the IUPAC name of ethyl-di(hexadecanoyl)-propylazanium;methyl sulfate?
The IUPAC name of ethyl-di(hexadecanoyl)-propylazanium;methyl sulfate (CID 141238629) is ethyl-di(hexadecanoyl)-propylazanium;methyl sulfate.
What is the SMILES notation for ethyl-di(hexadecanoyl)-propylazanium;methyl sulfate?
The canonical SMILES for ethyl-di(hexadecanoyl)-propylazanium;methyl sulfate is CCCCCCCCCCCCCCCC(=O)[N+](CC)(CCC)C(=O)CCCCCCCCCCCCCCC.COS(=O)(=O)[O-].
What is the InChIKey of ethyl-di(hexadecanoyl)-propylazanium;methyl sulfate?
The InChIKey is LBXAYFJNMSJZHA-UHFFFAOYSA-M. The full InChI is InChI=1S/C37H74NO2.CH4O4S/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-36(39)38(8-4,35-7-3)37(40)34-32-30-28-26-24-22-20-18-16-14-12-10-6-2;1-5-6(2,3)4/h5-35H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of ethyl-di(hexadecanoyl)-propylazanium;methyl sulfate?
ethyl-di(hexadecanoyl)-propylazanium;methyl sulfate has a molecular weight of 676.10 g/mol, XLogP of 11.34, 32 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-di(hexadecanoyl)-propylazanium;methyl sulfate is sourced from PubChem (CID 141238629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).