bis(dibutyl-ethyl-hexan-2-ylazanium);sulfate

C32H72N2O4S — CID 175384712

IUPACbis(dibutyl-ethyl-hexan-2-ylazanium);sulfate
SMILESCCCCC(C)[N+](CC)(CCCC)CCCC.CCCCC(C)[N+](CC)(CCCC)CCCC.O=S(=O)([O-])[O-]
InChIInChI=1S/2C16H36N.H2O4S/c2*1-6-10-13-16(5)17(9-4,14-11-7-2)15-12-8-3;1-5(2,3)4/h2*16H,6-15H2,1-5H3;(H2,1,2,3,4)/q2*+1;/p-2
InChIKeyDBSIIFNEQQZGOX-UHFFFAOYSA-L
MW581.01 g/mol
LogP8.67
Rot. Bonds22

About bis(dibutyl-ethyl-hexan-2-ylazanium);sulfate

bis(dibutyl-ethyl-hexan-2-ylazanium);sulfate (PubChem CID 175384712) has the molecular formula C32H72N2O4S and a molecular weight of 581.01 g/mol. Its IUPAC name is bis(dibutyl-ethyl-hexan-2-ylazanium);sulfate.

Molecular Properties

Compound Namebis(dibutyl-ethyl-hexan-2-ylazanium);sulfate
PubChem CID175384712
Molecular FormulaC32H72N2O4S
Molecular Weight581.01 g/mol
Exact Mass580.52
IUPAC Namebis(dibutyl-ethyl-hexan-2-ylazanium);sulfate
SMILESCCCCC(C)[N+](CC)(CCCC)CCCC.CCCCC(C)[N+](CC)(CCCC)CCCC.O=S(=O)([O-])[O-]
InChIInChI=1S/2C16H36N.H2O4S/c2*1-6-10-13-16(5)17(9-4,14-11-7-2)15-12-8-3;1-5(2,3)4/h2*16H,6-15H2,1-5H3;(H2,1,2,3,4)/q2*+1;/p-2
InChIKeyDBSIIFNEQQZGOX-UHFFFAOYSA-L
XLogP8.67
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.01
LogP ≤ 58.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

dibutyl-ethyl-hexan-2-ylazanium
CID 175384713
triethyl(hexan-2-yl)azanium
CID 88691011
bis(decan-2-yl(trimethyl)azanium);sulfate
CID 175575205
triethyl(hexadecan-2-yl)azanium
CID 87135879
tributyl(pentan-2-yl)azanium chloride
CID 87105344
triethyl(octan-2-yl)azanium
CID 57165770
disodium;bis(2-methylhexan-1-ol);sulfate
CID 173330548
2,7-dimethylundecan-1-ol sulfate
CID 18328618
methanol;bis(tributyl(methyl)azanium);sulfate
CID 173098043
3-hexan-2-ylsulfanylpropane-1-sulfonate
CID 59222590
bis(triethyl(hexadecyl)azanium);sulfate
CID 139922163
2,6-dimethylundecan-1-ol sulfate
CID 18328665

Frequently Asked Questions

What is the IUPAC name of bis(dibutyl-ethyl-hexan-2-ylazanium);sulfate?
The IUPAC name of bis(dibutyl-ethyl-hexan-2-ylazanium);sulfate (CID 175384712) is bis(dibutyl-ethyl-hexan-2-ylazanium);sulfate.
What is the SMILES notation for bis(dibutyl-ethyl-hexan-2-ylazanium);sulfate?
The canonical SMILES for bis(dibutyl-ethyl-hexan-2-ylazanium);sulfate is CCCCC(C)[N+](CC)(CCCC)CCCC.CCCCC(C)[N+](CC)(CCCC)CCCC.O=S(=O)([O-])[O-].
What is the InChIKey of bis(dibutyl-ethyl-hexan-2-ylazanium);sulfate?
The InChIKey is DBSIIFNEQQZGOX-UHFFFAOYSA-L. The full InChI is InChI=1S/2C16H36N.H2O4S/c2*1-6-10-13-16(5)17(9-4,14-11-7-2)15-12-8-3;1-5(2,3)4/h2*16H,6-15H2,1-5H3;(H2,1,2,3,4)/q2*+1;/p-2.
What are the key properties of bis(dibutyl-ethyl-hexan-2-ylazanium);sulfate?
bis(dibutyl-ethyl-hexan-2-ylazanium);sulfate has a molecular weight of 581.01 g/mol, XLogP of 8.67, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(dibutyl-ethyl-hexan-2-ylazanium);sulfate is sourced from PubChem (CID 175384712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).