disodium;4-[1-[[(E)-octadec-9-enoyl]amino]propan-2-yloxy]-4-oxo-2-sulfonatobutanoate

C25H43NNa2O8S — CID 6437274

About disodium;4-[1-[[(E)-octadec-9-enoyl]amino]propan-2-yloxy]-4-oxo-2-sulfonatobutanoate

disodium;4-[1-[[(E)-octadec-9-enoyl]amino]propan-2-yloxy]-4-oxo-2-sulfonatobutanoate (PubChem CID 6437274) has the molecular formula C25H43NNa2O8S and a molecular weight of 563.67 g/mol. Its IUPAC name is disodium;4-[1-[[(E)-octadec-9-enoyl]amino]propan-2-yloxy]-4-oxo-2-sulfonatobutanoate.

Molecular Properties

• Compound Name: disodium;4-[1-[[(E)-octadec-9-enoyl]amino]propan-2-yloxy]-4-oxo-2-sulfonatobutanoate
• PubChem CID: 6437274
• Molecular Formula: C25H43NNa2O8S
• Molecular Weight: 563.67 g/mol
• Exact Mass: 563.25
• IUPAC Name: disodium;4-[1-[[(E)-octadec-9-enoyl]amino]propan-2-yloxy]-4-oxo-2-sulfonatobutanoate
• SMILES: CCCCCCCC/C=C/CCCCCCCC(=O)NCC(C)OC(=O)CC(C(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C25H45NO8S.2Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)26-20-21(2)34-24(28)19-22(25(29)30)35(31,32)33;;/h10-11,21-22H,3-9,12-20H2,1-2H3,(H,26,27)(H,29,30)(H,31,32,33);;/q;2*+1/p-2/b11-10+
• InChIKey: XMZNGOXSJASRSI-BGNBUWATSA-L
• XLogP: -2.87
• TPSA: 152.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 22
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.67
LogP ≤ 5	-2.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of disodium;4-[1-[[(E)-octadec-9-enoyl]amino]propan-2-yloxy]-4-oxo-2-sulfonatobutanoate?

The IUPAC name of disodium;4-[1-[[(E)-octadec-9-enoyl]amino]propan-2-yloxy]-4-oxo-2-sulfonatobutanoate (CID 6437274) is disodium;4-[1-[[(E)-octadec-9-enoyl]amino]propan-2-yloxy]-4-oxo-2-sulfonatobutanoate.

What is the SMILES notation for disodium;4-[1-[[(E)-octadec-9-enoyl]amino]propan-2-yloxy]-4-oxo-2-sulfonatobutanoate?

The canonical SMILES for disodium;4-[1-[[(E)-octadec-9-enoyl]amino]propan-2-yloxy]-4-oxo-2-sulfonatobutanoate is CCCCCCCC/C=C/CCCCCCCC(=O)NCC(C)OC(=O)CC(C(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].

What is the InChIKey of disodium;4-[1-[[(E)-octadec-9-enoyl]amino]propan-2-yloxy]-4-oxo-2-sulfonatobutanoate?

The InChIKey is XMZNGOXSJASRSI-BGNBUWATSA-L. The full InChI is InChI=1S/C25H45NO8S.2Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)26-20-21(2)34-24(28)19-22(25(29)30)35(31,32)33;;/h10-11,21-22H,3-9,12-20H2,1-2H3,(H,26,27)(H,29,30)(H,31,32,33);;/q;2*+1/p-2/b11-10+;;.

What are the key properties of disodium;4-[1-[[(E)-octadec-9-enoyl]amino]propan-2-yloxy]-4-oxo-2-sulfonatobutanoate?

disodium;4-[1-[[(E)-octadec-9-enoyl]amino]propan-2-yloxy]-4-oxo-2-sulfonatobutanoate has a molecular weight of 563.67 g/mol, XLogP of -2.87, 22 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;4-[1-[[(E)-octadec-9-enoyl]amino]propan-2-yloxy]-4-oxo-2-sulfonatobutanoate is sourced from PubChem (CID 6437274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).