bis(7-pentylpentadecan-7-ylazanium);sulfate

C40H88N2O4S — CID 88512373

IUPACbis(7-pentylpentadecan-7-ylazanium);sulfate
SMILESCCCCCCCCC([NH3+])(CCCCC)CCCCCC.CCCCCCCCC([NH3+])(CCCCC)CCCCCC.O=S(=O)([O-])[O-]
InChIInChI=1S/2C20H43N.H2O4S/c2*1-4-7-10-12-13-16-19-20(21,17-14-9-6-3)18-15-11-8-5-2;1-5(2,3)4/h2*4-19,21H2,1-3H3;(H2,1,2,3,4)
InChIKeyPRLORTGVBQFPPN-UHFFFAOYSA-N
MW693.22 g/mol
LogP11.20
Rot. Bonds32

About bis(7-pentylpentadecan-7-ylazanium);sulfate

bis(7-pentylpentadecan-7-ylazanium);sulfate (PubChem CID 88512373) has the molecular formula C40H88N2O4S and a molecular weight of 693.22 g/mol. Its IUPAC name is bis(7-pentylpentadecan-7-ylazanium);sulfate.

Molecular Properties

Compound Namebis(7-pentylpentadecan-7-ylazanium);sulfate
PubChem CID88512373
Molecular FormulaC40H88N2O4S
Molecular Weight693.22 g/mol
Exact Mass692.65
IUPAC Namebis(7-pentylpentadecan-7-ylazanium);sulfate
SMILESCCCCCCCCC([NH3+])(CCCCC)CCCCCC.CCCCCCCCC([NH3+])(CCCCC)CCCCCC.O=S(=O)([O-])[O-]
InChIInChI=1S/2C20H43N.H2O4S/c2*1-4-7-10-12-13-16-19-20(21,17-14-9-6-3)18-15-11-8-5-2;1-5(2,3)4/h2*4-19,21H2,1-3H3;(H2,1,2,3,4)
InChIKeyPRLORTGVBQFPPN-UHFFFAOYSA-N
XLogP11.20
TPSA135.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds32
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.22
LogP ≤ 511.20
H-Bond Donors ≤ 52
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 bis(7-pentylpentadecan-7-ylazanium);sulfate?
The IUPAC name of bis(7-pentylpentadecan-7-ylazanium);sulfate (CID 88512373) is bis(7-pentylpentadecan-7-ylazanium);sulfate.
What is the SMILES notation for bis(7-pentylpentadecan-7-ylazanium);sulfate?
The canonical SMILES for bis(7-pentylpentadecan-7-ylazanium);sulfate is CCCCCCCCC([NH3+])(CCCCC)CCCCCC.CCCCCCCCC([NH3+])(CCCCC)CCCCCC.O=S(=O)([O-])[O-].
What is the InChIKey of bis(7-pentylpentadecan-7-ylazanium);sulfate?
The InChIKey is PRLORTGVBQFPPN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H43N.H2O4S/c2*1-4-7-10-12-13-16-19-20(21,17-14-9-6-3)18-15-11-8-5-2;1-5(2,3)4/h2*4-19,21H2,1-3H3;(H2,1,2,3,4).
What are the key properties of bis(7-pentylpentadecan-7-ylazanium);sulfate?
bis(7-pentylpentadecan-7-ylazanium);sulfate has a molecular weight of 693.22 g/mol, XLogP of 11.20, 32 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(7-pentylpentadecan-7-ylazanium);sulfate is sourced from PubChem (CID 88512373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).