3-[[(1Z,3Z)-hexa-1,3,5-trienyl]amino]propane-1-sulfonic acid

C9H15NO3S — CID 170444960

IUPAC3-[[(1Z,3Z)-hexa-1,3,5-trienyl]amino]propane-1-sulfonic acid
SMILESC=C/C=C\C=C/NCCCS(=O)(=O)O
InChIInChI=1S/C9H15NO3S/c1-2-3-4-5-7-10-8-6-9-14(11,12)13/h2-5,7,10H,1,6,8-9H2,(H,11,12,13)/b4-3-,7-5-
InChIKeyOKDAKCZMPIGWFY-MRWCJKGFSA-N
MW217.29 g/mol
LogP1.11
Rot. Bonds7

About 3-[[(1Z,3Z)-hexa-1,3,5-trienyl]amino]propane-1-sulfonic acid

3-[[(1Z,3Z)-hexa-1,3,5-trienyl]amino]propane-1-sulfonic acid (PubChem CID 170444960) has the molecular formula C9H15NO3S and a molecular weight of 217.29 g/mol. Its IUPAC name is 3-[[(1Z,3Z)-hexa-1,3,5-trienyl]amino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[[(1Z,3Z)-hexa-1,3,5-trienyl]amino]propane-1-sulfonic acid
PubChem CID170444960
Molecular FormulaC9H15NO3S
Molecular Weight217.29 g/mol
Exact Mass217.08
IUPAC Name3-[[(1Z,3Z)-hexa-1,3,5-trienyl]amino]propane-1-sulfonic acid
SMILESC=C/C=C\C=C/NCCCS(=O)(=O)O
InChIInChI=1S/C9H15NO3S/c1-2-3-4-5-7-10-8-6-9-14(11,12)13/h2-5,7,10H,1,6,8-9H2,(H,11,12,13)/b4-3-,7-5-
InChIKeyOKDAKCZMPIGWFY-MRWCJKGFSA-N
XLogP1.11
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.29
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[[(1Z,3Z)-hexa-1,3,5-trienyl]amino]propane-1-sulfonic acid?
The IUPAC name of 3-[[(1Z,3Z)-hexa-1,3,5-trienyl]amino]propane-1-sulfonic acid (CID 170444960) is 3-[[(1Z,3Z)-hexa-1,3,5-trienyl]amino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[[(1Z,3Z)-hexa-1,3,5-trienyl]amino]propane-1-sulfonic acid?
The canonical SMILES for 3-[[(1Z,3Z)-hexa-1,3,5-trienyl]amino]propane-1-sulfonic acid is C=C/C=C\C=C/NCCCS(=O)(=O)O.
What is the InChIKey of 3-[[(1Z,3Z)-hexa-1,3,5-trienyl]amino]propane-1-sulfonic acid?
The InChIKey is OKDAKCZMPIGWFY-MRWCJKGFSA-N. The full InChI is InChI=1S/C9H15NO3S/c1-2-3-4-5-7-10-8-6-9-14(11,12)13/h2-5,7,10H,1,6,8-9H2,(H,11,12,13)/b4-3-,7-5-.
What are the key properties of 3-[[(1Z,3Z)-hexa-1,3,5-trienyl]amino]propane-1-sulfonic acid?
3-[[(1Z,3Z)-hexa-1,3,5-trienyl]amino]propane-1-sulfonic acid has a molecular weight of 217.29 g/mol, XLogP of 1.11, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1Z,3Z)-hexa-1,3,5-trienyl]amino]propane-1-sulfonic acid is sourced from PubChem (CID 170444960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).