N-hexyl-1-(5-sulfofuran-2-yl)methanimine oxide

C11H17NO5S — CID 85044882

IUPACN-hexyl-1-(5-sulfofuran-2-yl)methanimine oxide
SMILESCCCCCC[N+]([O-])=Cc1ccc(S(=O)(=O)O)o1
InChIInChI=1S/C11H17NO5S/c1-2-3-4-5-8-12(13)9-10-6-7-11(17-10)18(14,15)16/h6-7,9H,2-5,8H2,1H3,(H,14,15,16)
InChIKeyRDTXBHIUMQMLHA-UHFFFAOYSA-N
MW275.33 g/mol
LogP2.04
Rot. Bonds7

About N-hexyl-1-(5-sulfofuran-2-yl)methanimine oxide

N-hexyl-1-(5-sulfofuran-2-yl)methanimine oxide (PubChem CID 85044882) has the molecular formula C11H17NO5S and a molecular weight of 275.33 g/mol. Its IUPAC name is N-hexyl-1-(5-sulfofuran-2-yl)methanimine oxide.

Molecular Properties

Compound NameN-hexyl-1-(5-sulfofuran-2-yl)methanimine oxide
PubChem CID85044882
Molecular FormulaC11H17NO5S
Molecular Weight275.33 g/mol
Exact Mass275.08
IUPAC NameN-hexyl-1-(5-sulfofuran-2-yl)methanimine oxide
SMILESCCCCCC[N+]([O-])=Cc1ccc(S(=O)(=O)O)o1
InChIInChI=1S/C11H17NO5S/c1-2-3-4-5-8-12(13)9-10-6-7-11(17-10)18(14,15)16/h6-7,9H,2-5,8H2,1H3,(H,14,15,16)
InChIKeyRDTXBHIUMQMLHA-UHFFFAOYSA-N
XLogP2.04
TPSA93.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze N-hexyl-1-(5-sulfofuran-2-yl)methanimine oxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-heptylfuran-2-sulfonic acid
CID 129105151
5-hexadecanoylfuran-2-sulfonic acid
CID 155143261
5-(4-hexoxyphenyl)sulfonylfuran-2-carbaldehyde
CID 82368737
4-methylbenzenesulfonic acid;undecan-1-ol
CID 71361989
4-methylbenzenesulfonic acid;octadecanamide
CID 174323507
sulfuric acid;tridecane
CID 91872702
benzenesulfonic acid;nonane
CID 158294552
sodium;hypochlorous acid;4-tetradecylbenzenesulfonic acid
CID 22053348
(5-tetradecylfuran-2-yl)methanesulfonic acid
CID 155313093
4-heptacosylbenzenesulfonic acid
CID 101306334
4-octatriacontylbenzenesulfonic acid
CID 101306527
4-pentatetracontylbenzenesulfonic acid
CID 101306652

Frequently Asked Questions

What is the IUPAC name of N-hexyl-1-(5-sulfofuran-2-yl)methanimine oxide?
The IUPAC name of N-hexyl-1-(5-sulfofuran-2-yl)methanimine oxide (CID 85044882) is N-hexyl-1-(5-sulfofuran-2-yl)methanimine oxide.
What is the SMILES notation for N-hexyl-1-(5-sulfofuran-2-yl)methanimine oxide?
The canonical SMILES for N-hexyl-1-(5-sulfofuran-2-yl)methanimine oxide is CCCCCC[N+]([O-])=Cc1ccc(S(=O)(=O)O)o1.
What is the InChIKey of N-hexyl-1-(5-sulfofuran-2-yl)methanimine oxide?
The InChIKey is RDTXBHIUMQMLHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO5S/c1-2-3-4-5-8-12(13)9-10-6-7-11(17-10)18(14,15)16/h6-7,9H,2-5,8H2,1H3,(H,14,15,16).
What are the key properties of N-hexyl-1-(5-sulfofuran-2-yl)methanimine oxide?
N-hexyl-1-(5-sulfofuran-2-yl)methanimine oxide has a molecular weight of 275.33 g/mol, XLogP of 2.04, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexyl-1-(5-sulfofuran-2-yl)methanimine oxide is sourced from PubChem (CID 85044882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).