dibutyl(dimethyl)azanium;ethyl-dimethyl-sulfoazanium;hydrogen sulfate

C14H38N2O11S3 — CID 141378270

IUPACdibutyl(dimethyl)azanium;ethyl-dimethyl-sulfoazanium;hydrogen sulfate
SMILESCCCC[N+](C)(C)CCCC.CC[N+](C)(C)S(=O)(=O)O.O=S(=O)([O-])O.O=S(=O)([O-])O
InChIInChI=1S/C10H24N.C4H11NO3S.2H2O4S/c1-5-7-9-11(3,4)10-8-6-2;1-4-5(2,3)9(6,7)8;2*1-5(2,3)4/h5-10H2,1-4H3;4H2,1-3H3;2*(H2,1,2,3,4)/q+1;;;/p-1
InChIKeyLVIPHUUMNFLYOS-UHFFFAOYSA-M
MW506.66 g/mol
LogP0.56
Rot. Bonds8

About dibutyl(dimethyl)azanium;ethyl-dimethyl-sulfoazanium;hydrogen sulfate

dibutyl(dimethyl)azanium;ethyl-dimethyl-sulfoazanium;hydrogen sulfate (PubChem CID 141378270) has the molecular formula C14H38N2O11S3 and a molecular weight of 506.66 g/mol. Its IUPAC name is dibutyl(dimethyl)azanium;ethyl-dimethyl-sulfoazanium;hydrogen sulfate.

Molecular Properties

Compound Namedibutyl(dimethyl)azanium;ethyl-dimethyl-sulfoazanium;hydrogen sulfate
PubChem CID141378270
Molecular FormulaC14H38N2O11S3
Molecular Weight506.66 g/mol
Exact Mass506.16
IUPAC Namedibutyl(dimethyl)azanium;ethyl-dimethyl-sulfoazanium;hydrogen sulfate
SMILESCCCC[N+](C)(C)CCCC.CC[N+](C)(C)S(=O)(=O)O.O=S(=O)([O-])O.O=S(=O)([O-])O
InChIInChI=1S/C10H24N.C4H11NO3S.2H2O4S/c1-5-7-9-11(3,4)10-8-6-2;1-4-5(2,3)9(6,7)8;2*1-5(2,3)4/h5-10H2,1-4H3;4H2,1-3H3;2*(H2,1,2,3,4)/q+1;;;/p-1
InChIKeyLVIPHUUMNFLYOS-UHFFFAOYSA-M
XLogP0.56
TPSA209.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.66
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of dibutyl(dimethyl)azanium;ethyl-dimethyl-sulfoazanium;hydrogen sulfate?
The IUPAC name of dibutyl(dimethyl)azanium;ethyl-dimethyl-sulfoazanium;hydrogen sulfate (CID 141378270) is dibutyl(dimethyl)azanium;ethyl-dimethyl-sulfoazanium;hydrogen sulfate.
What is the SMILES notation for dibutyl(dimethyl)azanium;ethyl-dimethyl-sulfoazanium;hydrogen sulfate?
The canonical SMILES for dibutyl(dimethyl)azanium;ethyl-dimethyl-sulfoazanium;hydrogen sulfate is CCCC[N+](C)(C)CCCC.CC[N+](C)(C)S(=O)(=O)O.O=S(=O)([O-])O.O=S(=O)([O-])O.
What is the InChIKey of dibutyl(dimethyl)azanium;ethyl-dimethyl-sulfoazanium;hydrogen sulfate?
The InChIKey is LVIPHUUMNFLYOS-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H24N.C4H11NO3S.2H2O4S/c1-5-7-9-11(3,4)10-8-6-2;1-4-5(2,3)9(6,7)8;2*1-5(2,3)4/h5-10H2,1-4H3;4H2,1-3H3;2*(H2,1,2,3,4)/q+1;;;/p-1.
What are the key properties of dibutyl(dimethyl)azanium;ethyl-dimethyl-sulfoazanium;hydrogen sulfate?
dibutyl(dimethyl)azanium;ethyl-dimethyl-sulfoazanium;hydrogen sulfate has a molecular weight of 506.66 g/mol, XLogP of 0.56, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl(dimethyl)azanium;ethyl-dimethyl-sulfoazanium;hydrogen sulfate is sourced from PubChem (CID 141378270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).