N-butylbutan-1-amine;sulfuric acid

C8H21NO4S — CID 12998340

IUPACN-butylbutan-1-amine;sulfuric acid
SMILESCCCCNCCCC.O=S(=O)(O)O
InChIInChI=1S/C8H19N.H2O4S/c1-3-5-7-9-8-6-4-2;1-5(2,3)4/h9H,3-8H2,1-2H3;(H2,1,2,3,4)
InChIKeyWKCUMEYLYRIBCI-UHFFFAOYSA-N
MW227.33 g/mol
LogP1.52
Rot. Bonds6

About N-butylbutan-1-amine;sulfuric acid

N-butylbutan-1-amine;sulfuric acid (PubChem CID 12998340) has the molecular formula C8H21NO4S and a molecular weight of 227.33 g/mol. Its IUPAC name is N-butylbutan-1-amine;sulfuric acid.

Molecular Properties

Compound NameN-butylbutan-1-amine;sulfuric acid
PubChem CID12998340
Molecular FormulaC8H21NO4S
Molecular Weight227.33 g/mol
Exact Mass227.12
IUPAC NameN-butylbutan-1-amine;sulfuric acid
SMILESCCCCNCCCC.O=S(=O)(O)O
InChIInChI=1S/C8H19N.H2O4S/c1-3-5-7-9-8-6-4-2;1-5(2,3)4/h9H,3-8H2,1-2H3;(H2,1,2,3,4)
InChIKeyWKCUMEYLYRIBCI-UHFFFAOYSA-N
XLogP1.52
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butylbutan-1-amine;sulfuric acid?
The IUPAC name of N-butylbutan-1-amine;sulfuric acid (CID 12998340) is N-butylbutan-1-amine;sulfuric acid.
What is the SMILES notation for N-butylbutan-1-amine;sulfuric acid?
The canonical SMILES for N-butylbutan-1-amine;sulfuric acid is CCCCNCCCC.O=S(=O)(O)O.
What is the InChIKey of N-butylbutan-1-amine;sulfuric acid?
The InChIKey is WKCUMEYLYRIBCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19N.H2O4S/c1-3-5-7-9-8-6-4-2;1-5(2,3)4/h9H,3-8H2,1-2H3;(H2,1,2,3,4).
What are the key properties of N-butylbutan-1-amine;sulfuric acid?
N-butylbutan-1-amine;sulfuric acid has a molecular weight of 227.33 g/mol, XLogP of 1.52, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butylbutan-1-amine;sulfuric acid is sourced from PubChem (CID 12998340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).