bis(octan-1-amine);sulfuric acid

C16H40N2O4S — CID 3055200

IUPACbis(octan-1-amine);sulfuric acid
SMILESCCCCCCCCN.CCCCCCCCN.O=S(=O)(O)O
InChIInChI=1S/2C8H19N.H2O4S/c2*1-2-3-4-5-6-7-8-9;1-5(2,3)4/h2*2-9H2,1H3;(H2,1,2,3,4)
InChIKeyPOWDFIDVNLWZQZ-UHFFFAOYSA-N
MW356.57 g/mol
LogP3.96
Rot. Bonds12

About bis(octan-1-amine);sulfuric acid

bis(octan-1-amine);sulfuric acid (PubChem CID 3055200) has the molecular formula C16H40N2O4S and a molecular weight of 356.57 g/mol. Its IUPAC name is bis(octan-1-amine);sulfuric acid.

Molecular Properties

Compound Namebis(octan-1-amine);sulfuric acid
PubChem CID3055200
Molecular FormulaC16H40N2O4S
Molecular Weight356.57 g/mol
Exact Mass356.27
IUPAC Namebis(octan-1-amine);sulfuric acid
SMILESCCCCCCCCN.CCCCCCCCN.O=S(=O)(O)O
InChIInChI=1S/2C8H19N.H2O4S/c2*1-2-3-4-5-6-7-8-9;1-5(2,3)4/h2*2-9H2,1H3;(H2,1,2,3,4)
InChIKeyPOWDFIDVNLWZQZ-UHFFFAOYSA-N
XLogP3.96
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.57
LogP ≤ 53.96
H-Bond Donors ≤ 54
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'}

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Frequently Asked Questions

What is the IUPAC name of bis(octan-1-amine);sulfuric acid?
The IUPAC name of bis(octan-1-amine);sulfuric acid (CID 3055200) is bis(octan-1-amine);sulfuric acid.
What is the SMILES notation for bis(octan-1-amine);sulfuric acid?
The canonical SMILES for bis(octan-1-amine);sulfuric acid is CCCCCCCCN.CCCCCCCCN.O=S(=O)(O)O.
What is the InChIKey of bis(octan-1-amine);sulfuric acid?
The InChIKey is POWDFIDVNLWZQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H19N.H2O4S/c2*1-2-3-4-5-6-7-8-9;1-5(2,3)4/h2*2-9H2,1H3;(H2,1,2,3,4).
What are the key properties of bis(octan-1-amine);sulfuric acid?
bis(octan-1-amine);sulfuric acid has a molecular weight of 356.57 g/mol, XLogP of 3.96, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(octan-1-amine);sulfuric acid is sourced from PubChem (CID 3055200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).