hexan-1-amine;sulfuric acid

C6H17NO4S — CID 71407562

IUPAChexan-1-amine;sulfuric acid
SMILESCCCCCCN.O=S(=O)(O)O
InChIInChI=1S/C6H15N.H2O4S/c1-2-3-4-5-6-7;1-5(2,3)4/h2-7H2,1H3;(H2,1,2,3,4)
InChIKeyUKYGVLPQTZNURG-UHFFFAOYSA-N
MW199.27 g/mol
LogP0.87
Rot. Bonds4

About hexan-1-amine;sulfuric acid

hexan-1-amine;sulfuric acid (PubChem CID 71407562) has the molecular formula C6H17NO4S and a molecular weight of 199.27 g/mol. Its IUPAC name is hexan-1-amine;sulfuric acid.

Molecular Properties

Compound Namehexan-1-amine;sulfuric acid
PubChem CID71407562
Molecular FormulaC6H17NO4S
Molecular Weight199.27 g/mol
Exact Mass199.09
IUPAC Namehexan-1-amine;sulfuric acid
SMILESCCCCCCN.O=S(=O)(O)O
InChIInChI=1S/C6H15N.H2O4S/c1-2-3-4-5-6-7;1-5(2,3)4/h2-7H2,1H3;(H2,1,2,3,4)
InChIKeyUKYGVLPQTZNURG-UHFFFAOYSA-N
XLogP0.87
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.27
LogP ≤ 50.87
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 hexan-1-amine;sulfuric acid?
The IUPAC name of hexan-1-amine;sulfuric acid (CID 71407562) is hexan-1-amine;sulfuric acid.
What is the SMILES notation for hexan-1-amine;sulfuric acid?
The canonical SMILES for hexan-1-amine;sulfuric acid is CCCCCCN.O=S(=O)(O)O.
What is the InChIKey of hexan-1-amine;sulfuric acid?
The InChIKey is UKYGVLPQTZNURG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15N.H2O4S/c1-2-3-4-5-6-7;1-5(2,3)4/h2-7H2,1H3;(H2,1,2,3,4).
What are the key properties of hexan-1-amine;sulfuric acid?
hexan-1-amine;sulfuric acid has a molecular weight of 199.27 g/mol, XLogP of 0.87, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexan-1-amine;sulfuric acid is sourced from PubChem (CID 71407562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).