4-(2-aminoethyl)hepta-1,6-diene-4-sulfonic acid

C9H17NO3S — CID 58053013

IUPAC4-(2-aminoethyl)hepta-1,6-diene-4-sulfonic acid
SMILESC=CCC(CC=C)(CCN)S(=O)(=O)O
InChIInChI=1S/C9H17NO3S/c1-3-5-9(6-4-2,7-8-10)14(11,12)13/h3-4H,1-2,5-8,10H2,(H,11,12,13)
InChIKeyFFNMGNJIKSMWFR-UHFFFAOYSA-N
MW219.31 g/mol
LogP1.11
Rot. Bonds7

About 4-(2-aminoethyl)hepta-1,6-diene-4-sulfonic acid

4-(2-aminoethyl)hepta-1,6-diene-4-sulfonic acid (PubChem CID 58053013) has the molecular formula C9H17NO3S and a molecular weight of 219.31 g/mol. Its IUPAC name is 4-(2-aminoethyl)hepta-1,6-diene-4-sulfonic acid.

Molecular Properties

Compound Name4-(2-aminoethyl)hepta-1,6-diene-4-sulfonic acid
PubChem CID58053013
Molecular FormulaC9H17NO3S
Molecular Weight219.31 g/mol
Exact Mass219.09
IUPAC Name4-(2-aminoethyl)hepta-1,6-diene-4-sulfonic acid
SMILESC=CCC(CC=C)(CCN)S(=O)(=O)O
InChIInChI=1S/C9H17NO3S/c1-3-5-9(6-4-2,7-8-10)14(11,12)13/h3-4H,1-2,5-8,10H2,(H,11,12,13)
InChIKeyFFNMGNJIKSMWFR-UHFFFAOYSA-N
XLogP1.11
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethyl)hepta-1,6-diene-4-sulfonic acid?
The IUPAC name of 4-(2-aminoethyl)hepta-1,6-diene-4-sulfonic acid (CID 58053013) is 4-(2-aminoethyl)hepta-1,6-diene-4-sulfonic acid.
What is the SMILES notation for 4-(2-aminoethyl)hepta-1,6-diene-4-sulfonic acid?
The canonical SMILES for 4-(2-aminoethyl)hepta-1,6-diene-4-sulfonic acid is C=CCC(CC=C)(CCN)S(=O)(=O)O.
What is the InChIKey of 4-(2-aminoethyl)hepta-1,6-diene-4-sulfonic acid?
The InChIKey is FFNMGNJIKSMWFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3S/c1-3-5-9(6-4-2,7-8-10)14(11,12)13/h3-4H,1-2,5-8,10H2,(H,11,12,13).
What are the key properties of 4-(2-aminoethyl)hepta-1,6-diene-4-sulfonic acid?
4-(2-aminoethyl)hepta-1,6-diene-4-sulfonic acid has a molecular weight of 219.31 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 4-(2-aminoethyl)hepta-1,6-diene-4-sulfonic acid is sourced from PubChem (CID 58053013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).