bis(N-ethyl-N-methylethanamine);hexadecanoic acid;2-hydroxyethyl hydrogen sulfate

C28H64N2O7S — CID 175333954

IUPACbis(N-ethyl-N-methylethanamine);hexadecanoic acid;2-hydroxyethyl hydrogen sulfate
SMILESCCCCCCCCCCCCCCCC(=O)O.CCN(C)CC.CCN(C)CC.O=S(=O)(O)OCCO
InChIInChI=1S/C16H32O2.2C5H13N.C2H6O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;2*1-4-6(3)5-2;3-1-2-7-8(4,5)6/h2-15H2,1H3,(H,17,18);2*4-5H2,1-3H3;3H,1-2H2,(H,4,5,6)
InChIKeySBTRRBNKIWLLDK-UHFFFAOYSA-N
MW572.89 g/mol
LogP6.27
Rot. Bonds21

About bis(N-ethyl-N-methylethanamine);hexadecanoic acid;2-hydroxyethyl hydrogen sulfate

bis(N-ethyl-N-methylethanamine);hexadecanoic acid;2-hydroxyethyl hydrogen sulfate (PubChem CID 175333954) has the molecular formula C28H64N2O7S and a molecular weight of 572.89 g/mol. Its IUPAC name is bis(N-ethyl-N-methylethanamine);hexadecanoic acid;2-hydroxyethyl hydrogen sulfate.

Molecular Properties

Compound Namebis(N-ethyl-N-methylethanamine);hexadecanoic acid;2-hydroxyethyl hydrogen sulfate
PubChem CID175333954
Molecular FormulaC28H64N2O7S
Molecular Weight572.89 g/mol
Exact Mass572.44
IUPAC Namebis(N-ethyl-N-methylethanamine);hexadecanoic acid;2-hydroxyethyl hydrogen sulfate
SMILESCCCCCCCCCCCCCCCC(=O)O.CCN(C)CC.CCN(C)CC.O=S(=O)(O)OCCO
InChIInChI=1S/C16H32O2.2C5H13N.C2H6O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;2*1-4-6(3)5-2;3-1-2-7-8(4,5)6/h2-15H2,1H3,(H,17,18);2*4-5H2,1-3H3;3H,1-2H2,(H,4,5,6)
InChIKeySBTRRBNKIWLLDK-UHFFFAOYSA-N
XLogP6.27
TPSA127.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.89
LogP ≤ 56.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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;dodecyl hydrogen sulfate;hydride;octadecanoic acid
CID 174338183
dodecanoic acid;2-(2-hydroxyethoxy)ethanol;sulfuric acid
CID 88843146
dodecyl hydrogen sulfate;ethoxyethane;octadecanoic acid
CID 87988893
heptanoic acid;2-[2-(2-hydroxyethoxy)ethoxy]ethanol
CID 87510106
octadecanoic acid;sulfuric acid;hydrochloride
CID 173286846
N,N-dimethylmethanamine;octanoic acid
CID 173098896
6-decoxysulfonyloxyhexanoic acid
CID 87732084
5-oxononadecyl hydrogen sulfate
CID 175694233
bis(hexanoic acid);2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol
CID 87064442
2-[[bis(2-hydroxyethoxy)amino]oxy-(2-hydroxyethoxy)amino]oxyethanol;octadecanoic acid
CID 87879074
dodecane-1,12-diol;dodecanoic acid
CID 87364102
dodecanoic acid;hexadecan-1-ol;octadecane
CID 175592035

Frequently Asked Questions

What is the IUPAC name of bis(N-ethyl-N-methylethanamine);hexadecanoic acid;2-hydroxyethyl hydrogen sulfate?
The IUPAC name of bis(N-ethyl-N-methylethanamine);hexadecanoic acid;2-hydroxyethyl hydrogen sulfate (CID 175333954) is bis(N-ethyl-N-methylethanamine);hexadecanoic acid;2-hydroxyethyl hydrogen sulfate.
What is the SMILES notation for bis(N-ethyl-N-methylethanamine);hexadecanoic acid;2-hydroxyethyl hydrogen sulfate?
The canonical SMILES for bis(N-ethyl-N-methylethanamine);hexadecanoic acid;2-hydroxyethyl hydrogen sulfate is CCCCCCCCCCCCCCCC(=O)O.CCN(C)CC.CCN(C)CC.O=S(=O)(O)OCCO.
What is the InChIKey of bis(N-ethyl-N-methylethanamine);hexadecanoic acid;2-hydroxyethyl hydrogen sulfate?
The InChIKey is SBTRRBNKIWLLDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O2.2C5H13N.C2H6O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;2*1-4-6(3)5-2;3-1-2-7-8(4,5)6/h2-15H2,1H3,(H,17,18);2*4-5H2,1-3H3;3H,1-2H2,(H,4,5,6).
What are the key properties of bis(N-ethyl-N-methylethanamine);hexadecanoic acid;2-hydroxyethyl hydrogen sulfate?
bis(N-ethyl-N-methylethanamine);hexadecanoic acid;2-hydroxyethyl hydrogen sulfate has a molecular weight of 572.89 g/mol, XLogP of 6.27, 21 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-ethyl-N-methylethanamine);hexadecanoic acid;2-hydroxyethyl hydrogen sulfate is sourced from PubChem (CID 175333954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).