2-[[1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]sulfanylbenzoic acid

C25H35NO4S2 — CID 143996634

About 2-[[1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]sulfanylbenzoic acid

2-[[1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]sulfanylbenzoic acid (PubChem CID 143996634) has the molecular formula C25H35NO4S2 and a molecular weight of 477.69 g/mol. Its IUPAC name is 2-[[1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]sulfanylbenzoic acid.

Molecular Properties

• Compound Name: 2-[[1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]sulfanylbenzoic acid
• PubChem CID: 143996634
• Molecular Formula: C25H35NO4S2
• Molecular Weight: 477.69 g/mol
• Exact Mass: 477.20
• IUPAC Name: 2-[[1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]sulfanylbenzoic acid
• SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CSCC(NSc1ccccc1C(=O)O)C(=O)O
• InChI: InChI=1S/C25H35NO4S2/c1-18(2)9-7-10-19(3)11-8-12-20(4)15-16-31-17-22(25(29)30)26-32-23-14-6-5-13-21(23)24(27)28/h5-6,9,11,13-15,22,26H,7-8,10,12,16-17H2,1-4H3,(H,27,28)(H,29,30)/b19-11+,20-15+
• InChIKey: WOWIVJRTKZPWRX-NKFKFSAASA-N
• XLogP: 6.59
• TPSA: 86.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.69
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]sulfanylbenzoic acid?

The IUPAC name of 2-[[1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]sulfanylbenzoic acid (CID 143996634) is 2-[[1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]sulfanylbenzoic acid.

What is the SMILES notation for 2-[[1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]sulfanylbenzoic acid?

The canonical SMILES for 2-[[1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]sulfanylbenzoic acid is CC(C)=CCC/C(C)=C/CC/C(C)=C/CSCC(NSc1ccccc1C(=O)O)C(=O)O.

What is the InChIKey of 2-[[1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]sulfanylbenzoic acid?

The InChIKey is WOWIVJRTKZPWRX-NKFKFSAASA-N. The full InChI is InChI=1S/C25H35NO4S2/c1-18(2)9-7-10-19(3)11-8-12-20(4)15-16-31-17-22(25(29)30)26-32-23-14-6-5-13-21(23)24(27)28/h5-6,9,11,13-15,22,26H,7-8,10,12,16-17H2,1-4H3,(H,27,28)(H,29,30)/b19-11+,20-15+.

What are the key properties of 2-[[1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]sulfanylbenzoic acid?

2-[[1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]sulfanylbenzoic acid has a molecular weight of 477.69 g/mol, XLogP of 6.59, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]sulfanylbenzoic acid is sourced from PubChem (CID 143996634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).