[5-[[(5S)-6-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-5-[4-[5-(methylideneamino)pentanoylamino]butanoylamino]-6-oxohexyl]amino]-5-oxopentyl]imino-iminoazanium

C32H59N8O10+ — CID 178103536

About [5-[[(5S)-6-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-5-[4-[5-(methylideneamino)pentanoylamino]butanoylamino]-6-oxohexyl]amino]-5-oxopentyl]imino-iminoazanium

[5-[[(5S)-6-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-5-[4-[5-(methylideneamino)pentanoylamino]butanoylamino]-6-oxohexyl]amino]-5-oxopentyl]imino-iminoazanium (PubChem CID 178103536) has the molecular formula C32H59N8O10+ and a molecular weight of 715.87 g/mol. Its IUPAC name is [5-[[(5S)-6-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-5-[4-[5-(methylideneamino)pentanoylamino]butanoylamino]-6-oxohexyl]amino]-5-oxopentyl]imino-iminoazanium.

Molecular Properties

• Compound Name: [5-[[(5S)-6-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-5-[4-[5-(methylideneamino)pentanoylamino]butanoylamino]-6-oxohexyl]amino]-5-oxopentyl]imino-iminoazanium
• PubChem CID: 178103536
• Molecular Formula: C32H59N8O10+
• Molecular Weight: 715.87 g/mol
• Exact Mass: 715.43
• IUPAC Name: [5-[[(5S)-6-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-5-[4-[5-(methylideneamino)pentanoylamino]butanoylamino]-6-oxohexyl]amino]-5-oxopentyl]imino-iminoazanium
• SMILES: C=NCCCCC(=O)NCCCC(=O)N[C@@H](CCCCNC(=O)CCCCN=[N+]=N)C(=O)NCCOCCOCCOCCOCCC(=O)O
• InChI: InChI=1S/C32H58N8O10/c1-34-14-5-3-10-29(42)36-16-8-12-30(43)39-27(9-2-6-15-35-28(41)11-4-7-17-38-40-33)32(46)37-18-20-48-22-24-50-26-25-49-23-21-47-19-13-31(44)45/h27,33H,1-26H2,(H4-,35,36,37,39,41,42,43,44,45,46)/p+1/t27-/m0/s1
• InChIKey: CNPKJLYCCWZUFS-MHZLTWQESA-O
• XLogP: 0.90
• TPSA: 253.29 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 36
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	715.87
LogP ≤ 5	0.90
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[[(5S)-6-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-5-[4-[5-(methylideneamino)pentanoylamino]butanoylamino]-6-oxohexyl]amino]-5-oxopentyl]imino-iminoazanium?

The IUPAC name of [5-[[(5S)-6-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-5-[4-[5-(methylideneamino)pentanoylamino]butanoylamino]-6-oxohexyl]amino]-5-oxopentyl]imino-iminoazanium (CID 178103536) is [5-[[(5S)-6-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-5-[4-[5-(methylideneamino)pentanoylamino]butanoylamino]-6-oxohexyl]amino]-5-oxopentyl]imino-iminoazanium.

What is the SMILES notation for [5-[[(5S)-6-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-5-[4-[5-(methylideneamino)pentanoylamino]butanoylamino]-6-oxohexyl]amino]-5-oxopentyl]imino-iminoazanium?

The canonical SMILES for [5-[[(5S)-6-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-5-[4-[5-(methylideneamino)pentanoylamino]butanoylamino]-6-oxohexyl]amino]-5-oxopentyl]imino-iminoazanium is C=NCCCCC(=O)NCCCC(=O)N[C@@H](CCCCNC(=O)CCCCN=[N+]=N)C(=O)NCCOCCOCCOCCOCCC(=O)O.

What is the InChIKey of [5-[[(5S)-6-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-5-[4-[5-(methylideneamino)pentanoylamino]butanoylamino]-6-oxohexyl]amino]-5-oxopentyl]imino-iminoazanium?

The InChIKey is CNPKJLYCCWZUFS-MHZLTWQESA-O. The full InChI is InChI=1S/C32H58N8O10/c1-34-14-5-3-10-29(42)36-16-8-12-30(43)39-27(9-2-6-15-35-28(41)11-4-7-17-38-40-33)32(46)37-18-20-48-22-24-50-26-25-49-23-21-47-19-13-31(44)45/h27,33H,1-26H2,(H4-,35,36,37,39,41,42,43,44,45,46)/p+1/t27-/m0/s1.

What are the key properties of [5-[[(5S)-6-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-5-[4-[5-(methylideneamino)pentanoylamino]butanoylamino]-6-oxohexyl]amino]-5-oxopentyl]imino-iminoazanium?

[5-[[(5S)-6-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-5-[4-[5-(methylideneamino)pentanoylamino]butanoylamino]-6-oxohexyl]amino]-5-oxopentyl]imino-iminoazanium has a molecular weight of 715.87 g/mol, XLogP of 0.90, 36 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[(5S)-6-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-5-[4-[5-(methylideneamino)pentanoylamino]butanoylamino]-6-oxohexyl]amino]-5-oxopentyl]imino-iminoazanium is sourced from PubChem (CID 178103536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).