2-[2-[2-[(3R,8S)-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethylsulfanyl]pentadecan-8-yl]sulfanylethoxy]ethoxy]ethylimino-iminoazanium

C27H56N3O5S2+ — CID 118569094

About 2-[2-[2-[(3R,8S)-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethylsulfanyl]pentadecan-8-yl]sulfanylethoxy]ethoxy]ethylimino-iminoazanium

2-[2-[2-[(3R,8S)-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethylsulfanyl]pentadecan-8-yl]sulfanylethoxy]ethoxy]ethylimino-iminoazanium (PubChem CID 118569094) has the molecular formula C27H56N3O5S2+ and a molecular weight of 566.90 g/mol. Its IUPAC name is 2-[2-[2-[(3R,8S)-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethylsulfanyl]pentadecan-8-yl]sulfanylethoxy]ethoxy]ethylimino-iminoazanium.

Molecular Properties

• Compound Name: 2-[2-[2-[(3R,8S)-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethylsulfanyl]pentadecan-8-yl]sulfanylethoxy]ethoxy]ethylimino-iminoazanium
• PubChem CID: 118569094
• Molecular Formula: C27H56N3O5S2+
• Molecular Weight: 566.90 g/mol
• Exact Mass: 566.37
• IUPAC Name: 2-[2-[2-[(3R,8S)-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethylsulfanyl]pentadecan-8-yl]sulfanylethoxy]ethoxy]ethylimino-iminoazanium
• SMILES: CCCCCCC[C@@H](CCCCC(CC)SCCOCCOCCO)SCCOCCOCCN=[N+]=N
• InChI: InChI=1S/C27H56N3O5S2/c1-3-5-6-7-8-12-27(37-25-23-34-20-18-32-16-14-29-30-28)13-10-9-11-26(4-2)36-24-22-35-21-19-33-17-15-31/h26-28,31H,3-25H2,1-2H3/q+1/t26?,27-/m0/s1
• InChIKey: DCMDJNVCXRJNLG-GEVKEYJPSA-N
• XLogP: 6.13
• TPSA: 107.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 31
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.90
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[(3R,8S)-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethylsulfanyl]pentadecan-8-yl]sulfanylethoxy]ethoxy]ethylimino-iminoazanium?

The IUPAC name of 2-[2-[2-[(3R,8S)-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethylsulfanyl]pentadecan-8-yl]sulfanylethoxy]ethoxy]ethylimino-iminoazanium (CID 118569094) is 2-[2-[2-[(3R,8S)-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethylsulfanyl]pentadecan-8-yl]sulfanylethoxy]ethoxy]ethylimino-iminoazanium.

What is the SMILES notation for 2-[2-[2-[(3R,8S)-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethylsulfanyl]pentadecan-8-yl]sulfanylethoxy]ethoxy]ethylimino-iminoazanium?

The canonical SMILES for 2-[2-[2-[(3R,8S)-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethylsulfanyl]pentadecan-8-yl]sulfanylethoxy]ethoxy]ethylimino-iminoazanium is CCCCCCC[C@@H](CCCCC(CC)SCCOCCOCCO)SCCOCCOCCN=[N+]=N.

What is the InChIKey of 2-[2-[2-[(3R,8S)-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethylsulfanyl]pentadecan-8-yl]sulfanylethoxy]ethoxy]ethylimino-iminoazanium?

The InChIKey is DCMDJNVCXRJNLG-GEVKEYJPSA-N. The full InChI is InChI=1S/C27H56N3O5S2/c1-3-5-6-7-8-12-27(37-25-23-34-20-18-32-16-14-29-30-28)13-10-9-11-26(4-2)36-24-22-35-21-19-33-17-15-31/h26-28,31H,3-25H2,1-2H3/q+1/t26?,27-/m0/s1.

What are the key properties of 2-[2-[2-[(3R,8S)-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethylsulfanyl]pentadecan-8-yl]sulfanylethoxy]ethoxy]ethylimino-iminoazanium?

2-[2-[2-[(3R,8S)-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethylsulfanyl]pentadecan-8-yl]sulfanylethoxy]ethoxy]ethylimino-iminoazanium has a molecular weight of 566.90 g/mol, XLogP of 6.13, 31 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[(3R,8S)-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethylsulfanyl]pentadecan-8-yl]sulfanylethoxy]ethoxy]ethylimino-iminoazanium is sourced from PubChem (CID 118569094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).