N-ethyl-N-hexadecanoylhexadecanamide;methyl hydrogen sulfate

C35H71NO6S — CID 173235379

IUPACN-ethyl-N-hexadecanoylhexadecanamide;methyl hydrogen sulfate
SMILESCCCCCCCCCCCCCCCC(=O)N(CC)C(=O)CCCCCCCCCCCCCCC.COS(=O)(=O)O
InChIInChI=1S/C34H67NO2.CH4O4S/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33(36)35(6-3)34(37)32-30-28-26-24-22-20-18-16-14-12-10-8-5-2;1-5-6(2,3)4/h4-32H2,1-3H3;1H3,(H,2,3,4)
InChIKeyDMHUUGIDZKAITA-UHFFFAOYSA-N
MW634.02 g/mol
LogP10.76
Rot. Bonds30

About N-ethyl-N-hexadecanoylhexadecanamide;methyl hydrogen sulfate

N-ethyl-N-hexadecanoylhexadecanamide;methyl hydrogen sulfate (PubChem CID 173235379) has the molecular formula C35H71NO6S and a molecular weight of 634.02 g/mol. Its IUPAC name is N-ethyl-N-hexadecanoylhexadecanamide;methyl hydrogen sulfate.

Molecular Properties

Compound NameN-ethyl-N-hexadecanoylhexadecanamide;methyl hydrogen sulfate
PubChem CID173235379
Molecular FormulaC35H71NO6S
Molecular Weight634.02 g/mol
Exact Mass633.50
IUPAC NameN-ethyl-N-hexadecanoylhexadecanamide;methyl hydrogen sulfate
SMILESCCCCCCCCCCCCCCCC(=O)N(CC)C(=O)CCCCCCCCCCCCCCC.COS(=O)(=O)O
InChIInChI=1S/C34H67NO2.CH4O4S/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33(36)35(6-3)34(37)32-30-28-26-24-22-20-18-16-14-12-10-8-5-2;1-5-6(2,3)4/h4-32H2,1-3H3;1H3,(H,2,3,4)
InChIKeyDMHUUGIDZKAITA-UHFFFAOYSA-N
XLogP10.76
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds30
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.02
LogP ≤ 510.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

sodium;N-ethyl-N-undecanoylundecanamide;hydride
CID 173159792
N-[2-[di(hexadecanoyl)amino]ethyl]-N-octadecanoyloctadecanamide
CID 88723391
methyl hydrogen sulfate;octadecan-1-amine
CID 173395931
N-ethoxy-N-methylethanamine;methyl hydrogen sulfate;(Z)-octadec-9-enoic acid
CID 174888113
[ethyl(tetradecanoyl)amino] ethanesulfonate
CID 57321291
methyl hydrogen sulfate;N-methyltetradecan-1-amine
CID 173229192
[methyl(octadecanoyl)amino]methanesulfonic acid
CID 20615725
methyl hydrogen sulfate;2-(2-octanoyloxyethylamino)ethyl octanoate
CID 173271894
methyl hydrogen sulfate;pentan-1-amine
CID 173267345
ethyl hydrogen sulfate;(Z)-N-ethyl-N-methyloctadec-9-enamide
CID 174782302
17-(ethylaminomethyl)tritriacontane-16,18-dione;methyl hydrogen sulfate
CID 175095177
N-[3-(methylamino)propyl]octadecanamide;methyl hydrogen sulfate
CID 174942610

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-hexadecanoylhexadecanamide;methyl hydrogen sulfate?
The IUPAC name of N-ethyl-N-hexadecanoylhexadecanamide;methyl hydrogen sulfate (CID 173235379) is N-ethyl-N-hexadecanoylhexadecanamide;methyl hydrogen sulfate.
What is the SMILES notation for N-ethyl-N-hexadecanoylhexadecanamide;methyl hydrogen sulfate?
The canonical SMILES for N-ethyl-N-hexadecanoylhexadecanamide;methyl hydrogen sulfate is CCCCCCCCCCCCCCCC(=O)N(CC)C(=O)CCCCCCCCCCCCCCC.COS(=O)(=O)O.
What is the InChIKey of N-ethyl-N-hexadecanoylhexadecanamide;methyl hydrogen sulfate?
The InChIKey is DMHUUGIDZKAITA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H67NO2.CH4O4S/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33(36)35(6-3)34(37)32-30-28-26-24-22-20-18-16-14-12-10-8-5-2;1-5-6(2,3)4/h4-32H2,1-3H3;1H3,(H,2,3,4).
What are the key properties of N-ethyl-N-hexadecanoylhexadecanamide;methyl hydrogen sulfate?
N-ethyl-N-hexadecanoylhexadecanamide;methyl hydrogen sulfate has a molecular weight of 634.02 g/mol, XLogP of 10.76, 30 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-hexadecanoylhexadecanamide;methyl hydrogen sulfate is sourced from PubChem (CID 173235379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).