ethyl(3-hexadecylnonadecyl)azanium;methyl sulfate

C38H81NO4S — CID 87974748

IUPACethyl(3-hexadecylnonadecyl)azanium;methyl sulfate
SMILESCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC)CC[NH2+]CC.COS(=O)(=O)[O-]
InChIInChI=1S/C37H77N.CH4O4S/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37(35-36-38-6-3)34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2;1-5-6(2,3)4/h37-38H,4-36H2,1-3H3;1H3,(H,2,3,4)
InChIKeySHPRSFSNBMYPPI-UHFFFAOYSA-N
MW648.14 g/mol
LogP11.41
Rot. Bonds35

About ethyl(3-hexadecylnonadecyl)azanium;methyl sulfate

ethyl(3-hexadecylnonadecyl)azanium;methyl sulfate (PubChem CID 87974748) has the molecular formula C38H81NO4S and a molecular weight of 648.14 g/mol. Its IUPAC name is ethyl(3-hexadecylnonadecyl)azanium;methyl sulfate.

Molecular Properties

Compound Nameethyl(3-hexadecylnonadecyl)azanium;methyl sulfate
PubChem CID87974748
Molecular FormulaC38H81NO4S
Molecular Weight648.14 g/mol
Exact Mass647.59
IUPAC Nameethyl(3-hexadecylnonadecyl)azanium;methyl sulfate
SMILESCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC)CC[NH2+]CC.COS(=O)(=O)[O-]
InChIInChI=1S/C37H77N.CH4O4S/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37(35-36-38-6-3)34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2;1-5-6(2,3)4/h37-38H,4-36H2,1-3H3;1H3,(H,2,3,4)
InChIKeySHPRSFSNBMYPPI-UHFFFAOYSA-N
XLogP11.41
TPSA83.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds35
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.14
LogP ≤ 511.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl(3-hexadecylnonadecyl)azanium;methyl sulfate?
The IUPAC name of ethyl(3-hexadecylnonadecyl)azanium;methyl sulfate (CID 87974748) is ethyl(3-hexadecylnonadecyl)azanium;methyl sulfate.
What is the SMILES notation for ethyl(3-hexadecylnonadecyl)azanium;methyl sulfate?
The canonical SMILES for ethyl(3-hexadecylnonadecyl)azanium;methyl sulfate is CCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC)CC[NH2+]CC.COS(=O)(=O)[O-].
What is the InChIKey of ethyl(3-hexadecylnonadecyl)azanium;methyl sulfate?
The InChIKey is SHPRSFSNBMYPPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H77N.CH4O4S/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37(35-36-38-6-3)34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2;1-5-6(2,3)4/h37-38H,4-36H2,1-3H3;1H3,(H,2,3,4).
What are the key properties of ethyl(3-hexadecylnonadecyl)azanium;methyl sulfate?
ethyl(3-hexadecylnonadecyl)azanium;methyl sulfate has a molecular weight of 648.14 g/mol, XLogP of 11.41, 35 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl(3-hexadecylnonadecyl)azanium;methyl sulfate is sourced from PubChem (CID 87974748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).