4-[(3-methyl-1-bicyclo[3.3.1]non-4-enyl)amino]butane-1-sulfonic acid

C14H25NO3S — CID 163814136

IUPAC4-[(3-methyl-1-bicyclo[3.3.1]non-4-enyl)amino]butane-1-sulfonic acid
SMILESCC1C=C2CCCC(NCCCCS(=O)(=O)O)(C2)C1
InChIInChI=1S/C14H25NO3S/c1-12-9-13-5-4-6-14(10-12,11-13)15-7-2-3-8-19(16,17)18/h9,12,15H,2-8,10-11H2,1H3,(H,16,17,18)
InChIKeyNPVQFCHUCNGYPD-UHFFFAOYSA-N
MW287.43 g/mol
LogP2.52
Rot. Bonds6

About 4-[(3-methyl-1-bicyclo[3.3.1]non-4-enyl)amino]butane-1-sulfonic acid

4-[(3-methyl-1-bicyclo[3.3.1]non-4-enyl)amino]butane-1-sulfonic acid (PubChem CID 163814136) has the molecular formula C14H25NO3S and a molecular weight of 287.43 g/mol. Its IUPAC name is 4-[(3-methyl-1-bicyclo[3.3.1]non-4-enyl)amino]butane-1-sulfonic acid.

Molecular Properties

Compound Name4-[(3-methyl-1-bicyclo[3.3.1]non-4-enyl)amino]butane-1-sulfonic acid
PubChem CID163814136
Molecular FormulaC14H25NO3S
Molecular Weight287.43 g/mol
Exact Mass287.16
IUPAC Name4-[(3-methyl-1-bicyclo[3.3.1]non-4-enyl)amino]butane-1-sulfonic acid
SMILESCC1C=C2CCCC(NCCCCS(=O)(=O)O)(C2)C1
InChIInChI=1S/C14H25NO3S/c1-12-9-13-5-4-6-14(10-12,11-13)15-7-2-3-8-19(16,17)18/h9,12,15H,2-8,10-11H2,1H3,(H,16,17,18)
InChIKeyNPVQFCHUCNGYPD-UHFFFAOYSA-N
XLogP2.52
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-methyl-1-bicyclo[3.3.1]non-4-enyl)amino]butane-1-sulfonic acid?
The IUPAC name of 4-[(3-methyl-1-bicyclo[3.3.1]non-4-enyl)amino]butane-1-sulfonic acid (CID 163814136) is 4-[(3-methyl-1-bicyclo[3.3.1]non-4-enyl)amino]butane-1-sulfonic acid.
What is the SMILES notation for 4-[(3-methyl-1-bicyclo[3.3.1]non-4-enyl)amino]butane-1-sulfonic acid?
The canonical SMILES for 4-[(3-methyl-1-bicyclo[3.3.1]non-4-enyl)amino]butane-1-sulfonic acid is CC1C=C2CCCC(NCCCCS(=O)(=O)O)(C2)C1.
What is the InChIKey of 4-[(3-methyl-1-bicyclo[3.3.1]non-4-enyl)amino]butane-1-sulfonic acid?
The InChIKey is NPVQFCHUCNGYPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO3S/c1-12-9-13-5-4-6-14(10-12,11-13)15-7-2-3-8-19(16,17)18/h9,12,15H,2-8,10-11H2,1H3,(H,16,17,18).
What are the key properties of 4-[(3-methyl-1-bicyclo[3.3.1]non-4-enyl)amino]butane-1-sulfonic acid?
4-[(3-methyl-1-bicyclo[3.3.1]non-4-enyl)amino]butane-1-sulfonic acid has a molecular weight of 287.43 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methyl-1-bicyclo[3.3.1]non-4-enyl)amino]butane-1-sulfonic acid is sourced from PubChem (CID 163814136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).