butyl sulfate;dibutyl(dodecyl)azanium

C24H53NO4S — CID 18691712

IUPACbutyl sulfate;dibutyl(dodecyl)azanium
SMILESCCCCCCCCCCCC[NH+](CCCC)CCCC.CCCCOS(=O)(=O)[O-]
InChIInChI=1S/C20H43N.C4H10O4S/c1-4-7-10-11-12-13-14-15-16-17-20-21(18-8-5-2)19-9-6-3;1-2-3-4-8-9(5,6)7/h4-20H2,1-3H3;2-4H2,1H3,(H,5,6,7)
InChIKeyQYOXIRLVBTUAMN-UHFFFAOYSA-N
MW451.76 g/mol
LogP5.66
Rot. Bonds21

About butyl sulfate;dibutyl(dodecyl)azanium

butyl sulfate;dibutyl(dodecyl)azanium (PubChem CID 18691712) has the molecular formula C24H53NO4S and a molecular weight of 451.76 g/mol. Its IUPAC name is butyl sulfate;dibutyl(dodecyl)azanium.

Molecular Properties

Compound Namebutyl sulfate;dibutyl(dodecyl)azanium
PubChem CID18691712
Molecular FormulaC24H53NO4S
Molecular Weight451.76 g/mol
Exact Mass451.37
IUPAC Namebutyl sulfate;dibutyl(dodecyl)azanium
SMILESCCCCCCCCCCCC[NH+](CCCC)CCCC.CCCCOS(=O)(=O)[O-]
InChIInChI=1S/C20H43N.C4H10O4S/c1-4-7-10-11-12-13-14-15-16-17-20-21(18-8-5-2)19-9-6-3;1-2-3-4-8-9(5,6)7/h4-20H2,1-3H3;2-4H2,1H3,(H,5,6,7)
InChIKeyQYOXIRLVBTUAMN-UHFFFAOYSA-N
XLogP5.66
TPSA70.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.76
LogP ≤ 55.66
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 butyl sulfate;dibutyl(dodecyl)azanium?
The IUPAC name of butyl sulfate;dibutyl(dodecyl)azanium (CID 18691712) is butyl sulfate;dibutyl(dodecyl)azanium.
What is the SMILES notation for butyl sulfate;dibutyl(dodecyl)azanium?
The canonical SMILES for butyl sulfate;dibutyl(dodecyl)azanium is CCCCCCCCCCCC[NH+](CCCC)CCCC.CCCCOS(=O)(=O)[O-].
What is the InChIKey of butyl sulfate;dibutyl(dodecyl)azanium?
The InChIKey is QYOXIRLVBTUAMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H43N.C4H10O4S/c1-4-7-10-11-12-13-14-15-16-17-20-21(18-8-5-2)19-9-6-3;1-2-3-4-8-9(5,6)7/h4-20H2,1-3H3;2-4H2,1H3,(H,5,6,7).
What are the key properties of butyl sulfate;dibutyl(dodecyl)azanium?
butyl sulfate;dibutyl(dodecyl)azanium has a molecular weight of 451.76 g/mol, XLogP of 5.66, 21 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl sulfate;dibutyl(dodecyl)azanium is sourced from PubChem (CID 18691712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).