ethyl-di(hexadecanoyl)-methylazanium;sulfuric acid

C35H72NO6S+ — CID 175238516

IUPACethyl-di(hexadecanoyl)-methylazanium;sulfuric acid
SMILESCCCCCCCCCCCCCCCC(=O)[N+](C)(CC)C(=O)CCCCCCCCCCCCCCC.O=S(=O)(O)O
InChIInChI=1S/C35H70NO2.H2O4S/c1-5-8-10-12-14-16-18-20-22-24-26-28-30-32-34(37)36(4,7-3)35(38)33-31-29-27-25-23-21-19-17-15-13-11-9-6-2;1-5(2,3)4/h5-33H2,1-4H3;(H2,1,2,3,4)/q+1;
InChIKeyBNBSXHUONALKCT-UHFFFAOYSA-N
MW635.03 g/mol
LogP10.82
Rot. Bonds29

About ethyl-di(hexadecanoyl)-methylazanium;sulfuric acid

ethyl-di(hexadecanoyl)-methylazanium;sulfuric acid (PubChem CID 175238516) has the molecular formula C35H72NO6S+ and a molecular weight of 635.03 g/mol. Its IUPAC name is ethyl-di(hexadecanoyl)-methylazanium;sulfuric acid.

Molecular Properties

Compound Nameethyl-di(hexadecanoyl)-methylazanium;sulfuric acid
PubChem CID175238516
Molecular FormulaC35H72NO6S+
Molecular Weight635.03 g/mol
Exact Mass634.51
IUPAC Nameethyl-di(hexadecanoyl)-methylazanium;sulfuric acid
SMILESCCCCCCCCCCCCCCCC(=O)[N+](C)(CC)C(=O)CCCCCCCCCCCCCCC.O=S(=O)(O)O
InChIInChI=1S/C35H70NO2.H2O4S/c1-5-8-10-12-14-16-18-20-22-24-26-28-30-32-34(37)36(4,7-3)35(38)33-31-29-27-25-23-21-19-17-15-13-11-9-6-2;1-5(2,3)4/h5-33H2,1-4H3;(H2,1,2,3,4)/q+1;
InChIKeyBNBSXHUONALKCT-UHFFFAOYSA-N
XLogP10.82
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds29
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.03
LogP ≤ 510.82
H-Bond Donors ≤ 52
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

ethyl-dimethyl-octadecanoylazanium;sulfuric acid
CID 174382530
di(dodecanoyl)-dimethylazanium
CID 46207720
ethyl-dimethyl-tetradecanoylazanium chloride
CID 142704587
sulfuric acid;tridecane
CID 91872702
ethyl-tri(octanoyl)azanium
CID 88828447
dimethyl-octadecanoyl-(3-sulfopropyl)azanium
CID 101150998
octadecanoic acid;sulfuric acid;hydrochloride
CID 173286846
sodium;sulfuric acid;tetradecane
CID 170922474
4-hydroxybutyl-methyl-di(octadecanoyl)azanium chloride
CID 141076964
ethyl-dimethyl-octadecylazanium;sulfuric acid
CID 90169369
carboxymethyl-dodecanoyl-methyl-[2-(methylamino)acetyl]azanium
CID 54332313
sodium;hydride;sulfuric acid;undecane
CID 172996516

Frequently Asked Questions

What is the IUPAC name of ethyl-di(hexadecanoyl)-methylazanium;sulfuric acid?
The IUPAC name of ethyl-di(hexadecanoyl)-methylazanium;sulfuric acid (CID 175238516) is ethyl-di(hexadecanoyl)-methylazanium;sulfuric acid.
What is the SMILES notation for ethyl-di(hexadecanoyl)-methylazanium;sulfuric acid?
The canonical SMILES for ethyl-di(hexadecanoyl)-methylazanium;sulfuric acid is CCCCCCCCCCCCCCCC(=O)[N+](C)(CC)C(=O)CCCCCCCCCCCCCCC.O=S(=O)(O)O.
What is the InChIKey of ethyl-di(hexadecanoyl)-methylazanium;sulfuric acid?
The InChIKey is BNBSXHUONALKCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H70NO2.H2O4S/c1-5-8-10-12-14-16-18-20-22-24-26-28-30-32-34(37)36(4,7-3)35(38)33-31-29-27-25-23-21-19-17-15-13-11-9-6-2;1-5(2,3)4/h5-33H2,1-4H3;(H2,1,2,3,4)/q+1;.
What are the key properties of ethyl-di(hexadecanoyl)-methylazanium;sulfuric acid?
ethyl-di(hexadecanoyl)-methylazanium;sulfuric acid has a molecular weight of 635.03 g/mol, XLogP of 10.82, 29 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-di(hexadecanoyl)-methylazanium;sulfuric acid is sourced from PubChem (CID 175238516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).