bis(2,3-dimethylpentadecan-2-ylazanium);sulfate

C34H76N2O4S — CID 87406101

IUPACbis(2,3-dimethylpentadecan-2-ylazanium);sulfate
SMILESCCCCCCCCCCCCC(C)C(C)(C)[NH3+].CCCCCCCCCCCCC(C)C(C)(C)[NH3+].O=S(=O)([O-])[O-]
InChIInChI=1S/2C17H37N.H2O4S/c2*1-5-6-7-8-9-10-11-12-13-14-15-16(2)17(3,4)18;1-5(2,3)4/h2*16H,5-15,18H2,1-4H3;(H2,1,2,3,4)
InChIKeyBJAWQTFFPOWQAY-UHFFFAOYSA-N
MW609.06 g/mol
LogP8.57
Rot. Bonds24

About bis(2,3-dimethylpentadecan-2-ylazanium);sulfate

bis(2,3-dimethylpentadecan-2-ylazanium);sulfate (PubChem CID 87406101) has the molecular formula C34H76N2O4S and a molecular weight of 609.06 g/mol. Its IUPAC name is bis(2,3-dimethylpentadecan-2-ylazanium);sulfate.

Molecular Properties

Compound Namebis(2,3-dimethylpentadecan-2-ylazanium);sulfate
PubChem CID87406101
Molecular FormulaC34H76N2O4S
Molecular Weight609.06 g/mol
Exact Mass608.55
IUPAC Namebis(2,3-dimethylpentadecan-2-ylazanium);sulfate
SMILESCCCCCCCCCCCCC(C)C(C)(C)[NH3+].CCCCCCCCCCCCC(C)C(C)(C)[NH3+].O=S(=O)([O-])[O-]
InChIInChI=1S/2C17H37N.H2O4S/c2*1-5-6-7-8-9-10-11-12-13-14-15-16(2)17(3,4)18;1-5(2,3)4/h2*16H,5-15,18H2,1-4H3;(H2,1,2,3,4)
InChIKeyBJAWQTFFPOWQAY-UHFFFAOYSA-N
XLogP8.57
TPSA135.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.06
LogP ≤ 58.57
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(2,3-dimethylpentadecan-2-ylazanium);sulfate?
The IUPAC name of bis(2,3-dimethylpentadecan-2-ylazanium);sulfate (CID 87406101) is bis(2,3-dimethylpentadecan-2-ylazanium);sulfate.
What is the SMILES notation for bis(2,3-dimethylpentadecan-2-ylazanium);sulfate?
The canonical SMILES for bis(2,3-dimethylpentadecan-2-ylazanium);sulfate is CCCCCCCCCCCCC(C)C(C)(C)[NH3+].CCCCCCCCCCCCC(C)C(C)(C)[NH3+].O=S(=O)([O-])[O-].
What is the InChIKey of bis(2,3-dimethylpentadecan-2-ylazanium);sulfate?
The InChIKey is BJAWQTFFPOWQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H37N.H2O4S/c2*1-5-6-7-8-9-10-11-12-13-14-15-16(2)17(3,4)18;1-5(2,3)4/h2*16H,5-15,18H2,1-4H3;(H2,1,2,3,4).
What are the key properties of bis(2,3-dimethylpentadecan-2-ylazanium);sulfate?
bis(2,3-dimethylpentadecan-2-ylazanium);sulfate has a molecular weight of 609.06 g/mol, XLogP of 8.57, 24 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,3-dimethylpentadecan-2-ylazanium);sulfate is sourced from PubChem (CID 87406101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).