3-[4-prop-2-enoyloxypentyl(propyl)amino]propane-1-sulfonic acid

C14H27NO5S — CID 140867414

IUPAC3-[4-prop-2-enoyloxypentyl(propyl)amino]propane-1-sulfonic acid
SMILESC=CC(=O)OC(C)CCCN(CCC)CCCS(=O)(=O)O
InChIInChI=1S/C14H27NO5S/c1-4-9-15(11-7-12-21(17,18)19)10-6-8-13(3)20-14(16)5-2/h5,13H,2,4,6-12H2,1,3H3,(H,17,18,19)
InChIKeyOVJSCQAUGAQHPG-UHFFFAOYSA-N
MW321.44 g/mol
LogP1.87
Rot. Bonds12

About 3-[4-prop-2-enoyloxypentyl(propyl)amino]propane-1-sulfonic acid

3-[4-prop-2-enoyloxypentyl(propyl)amino]propane-1-sulfonic acid (PubChem CID 140867414) has the molecular formula C14H27NO5S and a molecular weight of 321.44 g/mol. Its IUPAC name is 3-[4-prop-2-enoyloxypentyl(propyl)amino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[4-prop-2-enoyloxypentyl(propyl)amino]propane-1-sulfonic acid
PubChem CID140867414
Molecular FormulaC14H27NO5S
Molecular Weight321.44 g/mol
Exact Mass321.16
IUPAC Name3-[4-prop-2-enoyloxypentyl(propyl)amino]propane-1-sulfonic acid
SMILESC=CC(=O)OC(C)CCCN(CCC)CCCS(=O)(=O)O
InChIInChI=1S/C14H27NO5S/c1-4-9-15(11-7-12-21(17,18)19)10-6-8-13(3)20-14(16)5-2/h5,13H,2,4,6-12H2,1,3H3,(H,17,18,19)
InChIKeyOVJSCQAUGAQHPG-UHFFFAOYSA-N
XLogP1.87
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-prop-2-enoyloxypentyl(propyl)amino]propane-1-sulfonic acid?
The IUPAC name of 3-[4-prop-2-enoyloxypentyl(propyl)amino]propane-1-sulfonic acid (CID 140867414) is 3-[4-prop-2-enoyloxypentyl(propyl)amino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[4-prop-2-enoyloxypentyl(propyl)amino]propane-1-sulfonic acid?
The canonical SMILES for 3-[4-prop-2-enoyloxypentyl(propyl)amino]propane-1-sulfonic acid is C=CC(=O)OC(C)CCCN(CCC)CCCS(=O)(=O)O.
What is the InChIKey of 3-[4-prop-2-enoyloxypentyl(propyl)amino]propane-1-sulfonic acid?
The InChIKey is OVJSCQAUGAQHPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO5S/c1-4-9-15(11-7-12-21(17,18)19)10-6-8-13(3)20-14(16)5-2/h5,13H,2,4,6-12H2,1,3H3,(H,17,18,19).
What are the key properties of 3-[4-prop-2-enoyloxypentyl(propyl)amino]propane-1-sulfonic acid?
3-[4-prop-2-enoyloxypentyl(propyl)amino]propane-1-sulfonic acid has a molecular weight of 321.44 g/mol, XLogP of 1.87, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-prop-2-enoyloxypentyl(propyl)amino]propane-1-sulfonic acid is sourced from PubChem (CID 140867414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).