2-[5-(1,3-dimethylideneisoindol-2-yl)hex-1-en-2-ylamino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid

C34H48N2O2S — CID 134568334

About 2-[5-(1,3-dimethylideneisoindol-2-yl)hex-1-en-2-ylamino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid

2-[5-(1,3-dimethylideneisoindol-2-yl)hex-1-en-2-ylamino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid (PubChem CID 134568334) has the molecular formula C34H48N2O2S and a molecular weight of 548.84 g/mol. Its IUPAC name is 2-[5-(1,3-dimethylideneisoindol-2-yl)hex-1-en-2-ylamino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid.

Molecular Properties

• Compound Name: 2-[5-(1,3-dimethylideneisoindol-2-yl)hex-1-en-2-ylamino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
• PubChem CID: 134568334
• Molecular Formula: C34H48N2O2S
• Molecular Weight: 548.84 g/mol
• Exact Mass: 548.34
• IUPAC Name: 2-[5-(1,3-dimethylideneisoindol-2-yl)hex-1-en-2-ylamino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
• SMILES: C=C(CCC(C)n1c(=C)c2ccccc2c1=C)NC(CSC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=O)O
• InChI: InChI=1S/C34H48N2O2S/c1-24(2)13-11-14-25(3)15-12-16-26(4)21-22-39-23-33(34(37)38)35-27(5)19-20-28(6)36-29(7)31-17-9-10-18-32(31)30(36)8/h9-10,13,15,17-18,21,28,33,35H,5,7-8,11-12,14,16,19-20,22-23H2,1-4,6H3,(H,37,38)/b25-15+,26-21+
• InChIKey: VTLWHPNJURHGSS-QZELQNEBSA-N
• XLogP: 7.51
• TPSA: 54.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 17
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.84
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-(1,3-dimethylideneisoindol-2-yl)hex-1-en-2-ylamino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid?

The IUPAC name of 2-[5-(1,3-dimethylideneisoindol-2-yl)hex-1-en-2-ylamino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid (CID 134568334) is 2-[5-(1,3-dimethylideneisoindol-2-yl)hex-1-en-2-ylamino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid.

What is the SMILES notation for 2-[5-(1,3-dimethylideneisoindol-2-yl)hex-1-en-2-ylamino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid?

The canonical SMILES for 2-[5-(1,3-dimethylideneisoindol-2-yl)hex-1-en-2-ylamino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid is C=C(CCC(C)n1c(=C)c2ccccc2c1=C)NC(CSC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=O)O.

What is the InChIKey of 2-[5-(1,3-dimethylideneisoindol-2-yl)hex-1-en-2-ylamino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid?

The InChIKey is VTLWHPNJURHGSS-QZELQNEBSA-N. The full InChI is InChI=1S/C34H48N2O2S/c1-24(2)13-11-14-25(3)15-12-16-26(4)21-22-39-23-33(34(37)38)35-27(5)19-20-28(6)36-29(7)31-17-9-10-18-32(31)30(36)8/h9-10,13,15,17-18,21,28,33,35H,5,7-8,11-12,14,16,19-20,22-23H2,1-4,6H3,(H,37,38)/b25-15+,26-21+.

What are the key properties of 2-[5-(1,3-dimethylideneisoindol-2-yl)hex-1-en-2-ylamino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid?

2-[5-(1,3-dimethylideneisoindol-2-yl)hex-1-en-2-ylamino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid has a molecular weight of 548.84 g/mol, XLogP of 7.51, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(1,3-dimethylideneisoindol-2-yl)hex-1-en-2-ylamino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid is sourced from PubChem (CID 134568334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).