octan-1-amine;sulfuric acid

C8H21NO4S — CID 6452184

IUPACoctan-1-amine;sulfuric acid
SMILESCCCCCCCCN.O=S(=O)(O)O
InChIInChI=1S/C8H19N.H2O4S/c1-2-3-4-5-6-7-8-9;1-5(2,3)4/h2-9H2,1H3;(H2,1,2,3,4)
InChIKeyGUDYRUSIDVNRPJ-UHFFFAOYSA-N
MW227.33 g/mol
LogP1.65
Rot. Bonds6

About octan-1-amine;sulfuric acid

octan-1-amine;sulfuric acid (PubChem CID 6452184) has the molecular formula C8H21NO4S and a molecular weight of 227.33 g/mol. Its IUPAC name is octan-1-amine;sulfuric acid.

Molecular Properties

Compound Nameoctan-1-amine;sulfuric acid
PubChem CID6452184
Molecular FormulaC8H21NO4S
Molecular Weight227.33 g/mol
Exact Mass227.12
IUPAC Nameoctan-1-amine;sulfuric acid
SMILESCCCCCCCCN.O=S(=O)(O)O
InChIInChI=1S/C8H19N.H2O4S/c1-2-3-4-5-6-7-8-9;1-5(2,3)4/h2-9H2,1H3;(H2,1,2,3,4)
InChIKeyGUDYRUSIDVNRPJ-UHFFFAOYSA-N
XLogP1.65
TPSA100.62 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 ≤ 51.65
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 octan-1-amine;sulfuric acid?
The IUPAC name of octan-1-amine;sulfuric acid (CID 6452184) is octan-1-amine;sulfuric acid.
What is the SMILES notation for octan-1-amine;sulfuric acid?
The canonical SMILES for octan-1-amine;sulfuric acid is CCCCCCCCN.O=S(=O)(O)O.
What is the InChIKey of octan-1-amine;sulfuric acid?
The InChIKey is GUDYRUSIDVNRPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19N.H2O4S/c1-2-3-4-5-6-7-8-9;1-5(2,3)4/h2-9H2,1H3;(H2,1,2,3,4).
What are the key properties of octan-1-amine;sulfuric acid?
octan-1-amine;sulfuric acid has a molecular weight of 227.33 g/mol, XLogP of 1.65, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octan-1-amine;sulfuric acid is sourced from PubChem (CID 6452184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).