3-[3-(dimethylamino)propyl-(2-methylprop-2-enoyl)amino]propane-1-sulfonic acid

C12H24N2O4S — CID 87150630

IUPAC3-[3-(dimethylamino)propyl-(2-methylprop-2-enoyl)amino]propane-1-sulfonic acid
SMILESC=C(C)C(=O)N(CCCN(C)C)CCCS(=O)(=O)O
InChIInChI=1S/C12H24N2O4S/c1-11(2)12(15)14(8-5-7-13(3)4)9-6-10-19(16,17)18/h1,5-10H2,2-4H3,(H,16,17,18)
InChIKeyMCTJNJDDIFHSJR-UHFFFAOYSA-N
MW292.40 g/mol
LogP0.62
Rot. Bonds9

About 3-[3-(dimethylamino)propyl-(2-methylprop-2-enoyl)amino]propane-1-sulfonic acid

3-[3-(dimethylamino)propyl-(2-methylprop-2-enoyl)amino]propane-1-sulfonic acid (PubChem CID 87150630) has the molecular formula C12H24N2O4S and a molecular weight of 292.40 g/mol. Its IUPAC name is 3-[3-(dimethylamino)propyl-(2-methylprop-2-enoyl)amino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[3-(dimethylamino)propyl-(2-methylprop-2-enoyl)amino]propane-1-sulfonic acid
PubChem CID87150630
Molecular FormulaC12H24N2O4S
Molecular Weight292.40 g/mol
Exact Mass292.15
IUPAC Name3-[3-(dimethylamino)propyl-(2-methylprop-2-enoyl)amino]propane-1-sulfonic acid
SMILESC=C(C)C(=O)N(CCCN(C)C)CCCS(=O)(=O)O
InChIInChI=1S/C12H24N2O4S/c1-11(2)12(15)14(8-5-7-13(3)4)9-6-10-19(16,17)18/h1,5-10H2,2-4H3,(H,16,17,18)
InChIKeyMCTJNJDDIFHSJR-UHFFFAOYSA-N
XLogP0.62
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[3-(dimethylamino)propyl-(2-methylprop-2-enoyl)amino]propane-1-sulfonic acid?
The IUPAC name of 3-[3-(dimethylamino)propyl-(2-methylprop-2-enoyl)amino]propane-1-sulfonic acid (CID 87150630) is 3-[3-(dimethylamino)propyl-(2-methylprop-2-enoyl)amino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[3-(dimethylamino)propyl-(2-methylprop-2-enoyl)amino]propane-1-sulfonic acid?
The canonical SMILES for 3-[3-(dimethylamino)propyl-(2-methylprop-2-enoyl)amino]propane-1-sulfonic acid is C=C(C)C(=O)N(CCCN(C)C)CCCS(=O)(=O)O.
What is the InChIKey of 3-[3-(dimethylamino)propyl-(2-methylprop-2-enoyl)amino]propane-1-sulfonic acid?
The InChIKey is MCTJNJDDIFHSJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O4S/c1-11(2)12(15)14(8-5-7-13(3)4)9-6-10-19(16,17)18/h1,5-10H2,2-4H3,(H,16,17,18).
What are the key properties of 3-[3-(dimethylamino)propyl-(2-methylprop-2-enoyl)amino]propane-1-sulfonic acid?
3-[3-(dimethylamino)propyl-(2-methylprop-2-enoyl)amino]propane-1-sulfonic acid has a molecular weight of 292.40 g/mol, XLogP of 0.62, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dimethylamino)propyl-(2-methylprop-2-enoyl)amino]propane-1-sulfonic acid is sourced from PubChem (CID 87150630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).