3-N-ethenyl-2-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]hept-1-ene-2,3-diamine

C27H48N2S — CID 134568521

About 3-N-ethenyl-2-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]hept-1-ene-2,3-diamine

3-N-ethenyl-2-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]hept-1-ene-2,3-diamine (PubChem CID 134568521) has the molecular formula C27H48N2S and a molecular weight of 432.76 g/mol. Its IUPAC name is 3-N-ethenyl-2-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]hept-1-ene-2,3-diamine.

Molecular Properties

• Compound Name: 3-N-ethenyl-2-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]hept-1-ene-2,3-diamine
• PubChem CID: 134568521
• Molecular Formula: C27H48N2S
• Molecular Weight: 432.76 g/mol
• Exact Mass: 432.35
• IUPAC Name: 3-N-ethenyl-2-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]hept-1-ene-2,3-diamine
• SMILES: C=CNC(CCCC)C(=C)NC(C)CSC/C=C(\C)CC/C=C(\C)CCC=C(C)C
• InChI: InChI=1S/C27H48N2S/c1-9-11-18-27(28-10-2)26(8)29-25(7)21-30-20-19-24(6)17-13-16-23(5)15-12-14-22(3)4/h10,14,16,19,25,27-29H,2,8-9,11-13,15,17-18,20-21H2,1,3-7H3/b23-16+,24-19+
• InChIKey: ZOCAOSRWCMVXTD-FXSINEHXSA-N
• XLogP: 7.92
• TPSA: 24.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 18
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.76
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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 3-N-ethenyl-2-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]hept-1-ene-2,3-diamine?

The IUPAC name of 3-N-ethenyl-2-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]hept-1-ene-2,3-diamine (CID 134568521) is 3-N-ethenyl-2-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]hept-1-ene-2,3-diamine.

What is the SMILES notation for 3-N-ethenyl-2-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]hept-1-ene-2,3-diamine?

The canonical SMILES for 3-N-ethenyl-2-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]hept-1-ene-2,3-diamine is C=CNC(CCCC)C(=C)NC(C)CSC/C=C(\C)CC/C=C(\C)CCC=C(C)C.

What is the InChIKey of 3-N-ethenyl-2-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]hept-1-ene-2,3-diamine?

The InChIKey is ZOCAOSRWCMVXTD-FXSINEHXSA-N. The full InChI is InChI=1S/C27H48N2S/c1-9-11-18-27(28-10-2)26(8)29-25(7)21-30-20-19-24(6)17-13-16-23(5)15-12-14-22(3)4/h10,14,16,19,25,27-29H,2,8-9,11-13,15,17-18,20-21H2,1,3-7H3/b23-16+,24-19+.

What are the key properties of 3-N-ethenyl-2-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]hept-1-ene-2,3-diamine?

3-N-ethenyl-2-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]hept-1-ene-2,3-diamine has a molecular weight of 432.76 g/mol, XLogP of 7.92, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-ethenyl-2-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]hept-1-ene-2,3-diamine is sourced from PubChem (CID 134568521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).