3-[(2-hydroxy-3-oxohex-4-enyl)-dipropylazaniumyl]butane-1-sulfonate

C16H31NO5S — CID 174880339

IUPAC3-[(2-hydroxy-3-oxohex-4-enyl)-dipropylazaniumyl]butane-1-sulfonate
SMILESCC=CC(=O)C(O)C[N+](CCC)(CCC)C(C)CCS(=O)(=O)[O-]
InChIInChI=1S/C16H31NO5S/c1-5-8-15(18)16(19)13-17(10-6-2,11-7-3)14(4)9-12-23(20,21)22/h5,8,14,16,19H,6-7,9-13H2,1-4H3
InChIKeySUMQKYSHFNTBRT-UHFFFAOYSA-N
MW349.49 g/mol
LogP1.45
Rot. Bonds12

About 3-[(2-hydroxy-3-oxohex-4-enyl)-dipropylazaniumyl]butane-1-sulfonate

3-[(2-hydroxy-3-oxohex-4-enyl)-dipropylazaniumyl]butane-1-sulfonate (PubChem CID 174880339) has the molecular formula C16H31NO5S and a molecular weight of 349.49 g/mol. Its IUPAC name is 3-[(2-hydroxy-3-oxohex-4-enyl)-dipropylazaniumyl]butane-1-sulfonate.

Molecular Properties

Compound Name3-[(2-hydroxy-3-oxohex-4-enyl)-dipropylazaniumyl]butane-1-sulfonate
PubChem CID174880339
Molecular FormulaC16H31NO5S
Molecular Weight349.49 g/mol
Exact Mass349.19
IUPAC Name3-[(2-hydroxy-3-oxohex-4-enyl)-dipropylazaniumyl]butane-1-sulfonate
SMILESCC=CC(=O)C(O)C[N+](CCC)(CCC)C(C)CCS(=O)(=O)[O-]
InChIInChI=1S/C16H31NO5S/c1-5-8-15(18)16(19)13-17(10-6-2,11-7-3)14(4)9-12-23(20,21)22/h5,8,14,16,19H,6-7,9-13H2,1-4H3
InChIKeySUMQKYSHFNTBRT-UHFFFAOYSA-N
XLogP1.45
TPSA94.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.49
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', '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-hydroxy-3-oxohex-4-enyl)-dipropylazaniumyl]butane-1-sulfonate?
The IUPAC name of 3-[(2-hydroxy-3-oxohex-4-enyl)-dipropylazaniumyl]butane-1-sulfonate (CID 174880339) is 3-[(2-hydroxy-3-oxohex-4-enyl)-dipropylazaniumyl]butane-1-sulfonate.
What is the SMILES notation for 3-[(2-hydroxy-3-oxohex-4-enyl)-dipropylazaniumyl]butane-1-sulfonate?
The canonical SMILES for 3-[(2-hydroxy-3-oxohex-4-enyl)-dipropylazaniumyl]butane-1-sulfonate is CC=CC(=O)C(O)C[N+](CCC)(CCC)C(C)CCS(=O)(=O)[O-].
What is the InChIKey of 3-[(2-hydroxy-3-oxohex-4-enyl)-dipropylazaniumyl]butane-1-sulfonate?
The InChIKey is SUMQKYSHFNTBRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO5S/c1-5-8-15(18)16(19)13-17(10-6-2,11-7-3)14(4)9-12-23(20,21)22/h5,8,14,16,19H,6-7,9-13H2,1-4H3.
What are the key properties of 3-[(2-hydroxy-3-oxohex-4-enyl)-dipropylazaniumyl]butane-1-sulfonate?
3-[(2-hydroxy-3-oxohex-4-enyl)-dipropylazaniumyl]butane-1-sulfonate has a molecular weight of 349.49 g/mol, XLogP of 1.45, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-hydroxy-3-oxohex-4-enyl)-dipropylazaniumyl]butane-1-sulfonate is sourced from PubChem (CID 174880339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).