1-(dibutylamino)heptane-4-sulfonic acid

C15H33NO3S — CID 141360225

IUPAC1-(dibutylamino)heptane-4-sulfonic acid
SMILESCCCCN(CCCC)CCCC(CCC)S(=O)(=O)O
InChIInChI=1S/C15H33NO3S/c1-4-7-12-16(13-8-5-2)14-9-11-15(10-6-3)20(17,18)19/h15H,4-14H2,1-3H3,(H,17,18,19)
InChIKeyWOOUPMYIRKEMEW-UHFFFAOYSA-N
MW307.50 g/mol
LogP3.73
Rot. Bonds13

About 1-(dibutylamino)heptane-4-sulfonic acid

1-(dibutylamino)heptane-4-sulfonic acid (PubChem CID 141360225) has the molecular formula C15H33NO3S and a molecular weight of 307.50 g/mol. Its IUPAC name is 1-(dibutylamino)heptane-4-sulfonic acid.

Molecular Properties

Compound Name1-(dibutylamino)heptane-4-sulfonic acid
PubChem CID141360225
Molecular FormulaC15H33NO3S
Molecular Weight307.50 g/mol
Exact Mass307.22
IUPAC Name1-(dibutylamino)heptane-4-sulfonic acid
SMILESCCCCN(CCCC)CCCC(CCC)S(=O)(=O)O
InChIInChI=1S/C15H33NO3S/c1-4-7-12-16(13-8-5-2)14-9-11-15(10-6-3)20(17,18)19/h15H,4-14H2,1-3H3,(H,17,18,19)
InChIKeyWOOUPMYIRKEMEW-UHFFFAOYSA-N
XLogP3.73
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.50
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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docosane-11-sulfonic acid
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pentacosane-11-sulfonic acid
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sodium;hexadecane-4,7-disulfonic acid;hydride
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dodecane-5-sulfonic acid
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Frequently Asked Questions

What is the IUPAC name of 1-(dibutylamino)heptane-4-sulfonic acid?
The IUPAC name of 1-(dibutylamino)heptane-4-sulfonic acid (CID 141360225) is 1-(dibutylamino)heptane-4-sulfonic acid.
What is the SMILES notation for 1-(dibutylamino)heptane-4-sulfonic acid?
The canonical SMILES for 1-(dibutylamino)heptane-4-sulfonic acid is CCCCN(CCCC)CCCC(CCC)S(=O)(=O)O.
What is the InChIKey of 1-(dibutylamino)heptane-4-sulfonic acid?
The InChIKey is WOOUPMYIRKEMEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H33NO3S/c1-4-7-12-16(13-8-5-2)14-9-11-15(10-6-3)20(17,18)19/h15H,4-14H2,1-3H3,(H,17,18,19).
What are the key properties of 1-(dibutylamino)heptane-4-sulfonic acid?
1-(dibutylamino)heptane-4-sulfonic acid has a molecular weight of 307.50 g/mol, XLogP of 3.73, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dibutylamino)heptane-4-sulfonic acid is sourced from PubChem (CID 141360225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).