2-(2-aminoethyl)penta-3,4-dienyl hydrogen sulfate

C7H13NO4S — CID 175247196

IUPAC2-(2-aminoethyl)penta-3,4-dienyl hydrogen sulfate
SMILESC=C=CC(CCN)COS(=O)(=O)O
InChIInChI=1S/C7H13NO4S/c1-2-3-7(4-5-8)6-12-13(9,10)11/h3,7H,1,4-6,8H2,(H,9,10,11)
InChIKeyBDCZVHTUPFUREJ-UHFFFAOYSA-N
MW207.25 g/mol
LogP0.11
Rot. Bonds6

About 2-(2-aminoethyl)penta-3,4-dienyl hydrogen sulfate

2-(2-aminoethyl)penta-3,4-dienyl hydrogen sulfate (PubChem CID 175247196) has the molecular formula C7H13NO4S and a molecular weight of 207.25 g/mol. Its IUPAC name is 2-(2-aminoethyl)penta-3,4-dienyl hydrogen sulfate.

Molecular Properties

Compound Name2-(2-aminoethyl)penta-3,4-dienyl hydrogen sulfate
PubChem CID175247196
Molecular FormulaC7H13NO4S
Molecular Weight207.25 g/mol
Exact Mass207.06
IUPAC Name2-(2-aminoethyl)penta-3,4-dienyl hydrogen sulfate
SMILESC=C=CC(CCN)COS(=O)(=O)O
InChIInChI=1S/C7H13NO4S/c1-2-3-7(4-5-8)6-12-13(9,10)11/h3,7H,1,4-6,8H2,(H,9,10,11)
InChIKeyBDCZVHTUPFUREJ-UHFFFAOYSA-N
XLogP0.11
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethyl)penta-3,4-dienyl hydrogen sulfate?
The IUPAC name of 2-(2-aminoethyl)penta-3,4-dienyl hydrogen sulfate (CID 175247196) is 2-(2-aminoethyl)penta-3,4-dienyl hydrogen sulfate.
What is the SMILES notation for 2-(2-aminoethyl)penta-3,4-dienyl hydrogen sulfate?
The canonical SMILES for 2-(2-aminoethyl)penta-3,4-dienyl hydrogen sulfate is C=C=CC(CCN)COS(=O)(=O)O.
What is the InChIKey of 2-(2-aminoethyl)penta-3,4-dienyl hydrogen sulfate?
The InChIKey is BDCZVHTUPFUREJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO4S/c1-2-3-7(4-5-8)6-12-13(9,10)11/h3,7H,1,4-6,8H2,(H,9,10,11).
What are the key properties of 2-(2-aminoethyl)penta-3,4-dienyl hydrogen sulfate?
2-(2-aminoethyl)penta-3,4-dienyl hydrogen sulfate has a molecular weight of 207.25 g/mol, XLogP of 0.11, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethyl)penta-3,4-dienyl hydrogen sulfate is sourced from PubChem (CID 175247196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).