3-[2-[[(3Z)-hexa-1,3,5-trien-2-yl]-methylamino]ethyl-methylamino]propane-1-sulfonic acid

C13H24N2O3S — CID 142978326

IUPAC3-[2-[[(3Z)-hexa-1,3,5-trien-2-yl]-methylamino]ethyl-methylamino]propane-1-sulfonic acid
SMILESC=C/C=C\C(=C)N(C)CCN(C)CCCS(=O)(=O)O
InChIInChI=1S/C13H24N2O3S/c1-5-6-8-13(2)15(4)11-10-14(3)9-7-12-19(16,17)18/h5-6,8H,1-2,7,9-12H2,3-4H3,(H,16,17,18)/b8-6-
InChIKeyLBOFOLGNRMUETQ-VURMDHGXSA-N
MW288.41 g/mol
LogP1.38
Rot. Bonds10

About 3-[2-[[(3Z)-hexa-1,3,5-trien-2-yl]-methylamino]ethyl-methylamino]propane-1-sulfonic acid

3-[2-[[(3Z)-hexa-1,3,5-trien-2-yl]-methylamino]ethyl-methylamino]propane-1-sulfonic acid (PubChem CID 142978326) has the molecular formula C13H24N2O3S and a molecular weight of 288.41 g/mol. Its IUPAC name is 3-[2-[[(3Z)-hexa-1,3,5-trien-2-yl]-methylamino]ethyl-methylamino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[2-[[(3Z)-hexa-1,3,5-trien-2-yl]-methylamino]ethyl-methylamino]propane-1-sulfonic acid
PubChem CID142978326
Molecular FormulaC13H24N2O3S
Molecular Weight288.41 g/mol
Exact Mass288.15
IUPAC Name3-[2-[[(3Z)-hexa-1,3,5-trien-2-yl]-methylamino]ethyl-methylamino]propane-1-sulfonic acid
SMILESC=C/C=C\C(=C)N(C)CCN(C)CCCS(=O)(=O)O
InChIInChI=1S/C13H24N2O3S/c1-5-6-8-13(2)15(4)11-10-14(3)9-7-12-19(16,17)18/h5-6,8H,1-2,7,9-12H2,3-4H3,(H,16,17,18)/b8-6-
InChIKeyLBOFOLGNRMUETQ-VURMDHGXSA-N
XLogP1.38
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', '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-[2-[[(3Z)-hexa-1,3,5-trien-2-yl]-methylamino]ethyl-methylamino]propane-1-sulfonic acid?
The IUPAC name of 3-[2-[[(3Z)-hexa-1,3,5-trien-2-yl]-methylamino]ethyl-methylamino]propane-1-sulfonic acid (CID 142978326) is 3-[2-[[(3Z)-hexa-1,3,5-trien-2-yl]-methylamino]ethyl-methylamino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[2-[[(3Z)-hexa-1,3,5-trien-2-yl]-methylamino]ethyl-methylamino]propane-1-sulfonic acid?
The canonical SMILES for 3-[2-[[(3Z)-hexa-1,3,5-trien-2-yl]-methylamino]ethyl-methylamino]propane-1-sulfonic acid is C=C/C=C\C(=C)N(C)CCN(C)CCCS(=O)(=O)O.
What is the InChIKey of 3-[2-[[(3Z)-hexa-1,3,5-trien-2-yl]-methylamino]ethyl-methylamino]propane-1-sulfonic acid?
The InChIKey is LBOFOLGNRMUETQ-VURMDHGXSA-N. The full InChI is InChI=1S/C13H24N2O3S/c1-5-6-8-13(2)15(4)11-10-14(3)9-7-12-19(16,17)18/h5-6,8H,1-2,7,9-12H2,3-4H3,(H,16,17,18)/b8-6-.
What are the key properties of 3-[2-[[(3Z)-hexa-1,3,5-trien-2-yl]-methylamino]ethyl-methylamino]propane-1-sulfonic acid?
3-[2-[[(3Z)-hexa-1,3,5-trien-2-yl]-methylamino]ethyl-methylamino]propane-1-sulfonic acid has a molecular weight of 288.41 g/mol, XLogP of 1.38, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[(3Z)-hexa-1,3,5-trien-2-yl]-methylamino]ethyl-methylamino]propane-1-sulfonic acid is sourced from PubChem (CID 142978326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).