[5-[[6-formyl-1-oxo-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-1,7-bis[2-(2-prop-2-ynoxyethoxy)ethylamino]heptan-4-yl]amino]-5-oxopentoxy]-hydroxy-oxophosphanium

C37H60N4O13P+ — CID 153356465

About [5-[[6-formyl-1-oxo-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-1,7-bis[2-(2-prop-2-ynoxyethoxy)ethylamino]heptan-4-yl]amino]-5-oxopentoxy]-hydroxy-oxophosphanium

[5-[[6-formyl-1-oxo-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-1,7-bis[2-(2-prop-2-ynoxyethoxy)ethylamino]heptan-4-yl]amino]-5-oxopentoxy]-hydroxy-oxophosphanium (PubChem CID 153356465) has the molecular formula C37H60N4O13P+ and a molecular weight of 799.88 g/mol. Its IUPAC name is [5-[[6-formyl-1-oxo-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-1,7-bis[2-(2-prop-2-ynoxyethoxy)ethylamino]heptan-4-yl]amino]-5-oxopentoxy]-hydroxy-oxophosphanium.

Molecular Properties

• Compound Name: [5-[[6-formyl-1-oxo-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-1,7-bis[2-(2-prop-2-ynoxyethoxy)ethylamino]heptan-4-yl]amino]-5-oxopentoxy]-hydroxy-oxophosphanium
• PubChem CID: 153356465
• Molecular Formula: C37H60N4O13P+
• Molecular Weight: 799.88 g/mol
• Exact Mass: 799.39
• IUPAC Name: [5-[[6-formyl-1-oxo-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-1,7-bis[2-(2-prop-2-ynoxyethoxy)ethylamino]heptan-4-yl]amino]-5-oxopentoxy]-hydroxy-oxophosphanium
• SMILES: C#CCOCCOCCNCC(C=O)CC(CCC(=O)NCCOCCOCC#C)(CCC(=O)NCCOCCOCC#C)NC(=O)CCCCO[P+](=O)O
• InChI: InChI=1S/C37H59N4O13P/c1-4-17-48-24-27-51-21-14-38-31-33(32-42)30-37(41-36(45)9-7-8-20-54-55(46)47,12-10-34(43)39-15-22-52-28-25-49-18-5-2)13-11-35(44)40-16-23-53-29-26-50-19-6-3/h1-3,32-33,38H,7-31H2,(H3-,39,40,41,43,44,45,46,47)/p+1
• InChIKey: WMLIHNDXLTWRJF-UHFFFAOYSA-O
• XLogP: 0.26
• TPSA: 218.31 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 39
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.88
LogP ≤ 5	0.26
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[[6-formyl-1-oxo-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-1,7-bis[2-(2-prop-2-ynoxyethoxy)ethylamino]heptan-4-yl]amino]-5-oxopentoxy]-hydroxy-oxophosphanium?

The IUPAC name of [5-[[6-formyl-1-oxo-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-1,7-bis[2-(2-prop-2-ynoxyethoxy)ethylamino]heptan-4-yl]amino]-5-oxopentoxy]-hydroxy-oxophosphanium (CID 153356465) is [5-[[6-formyl-1-oxo-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-1,7-bis[2-(2-prop-2-ynoxyethoxy)ethylamino]heptan-4-yl]amino]-5-oxopentoxy]-hydroxy-oxophosphanium.

What is the SMILES notation for [5-[[6-formyl-1-oxo-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-1,7-bis[2-(2-prop-2-ynoxyethoxy)ethylamino]heptan-4-yl]amino]-5-oxopentoxy]-hydroxy-oxophosphanium?

The canonical SMILES for [5-[[6-formyl-1-oxo-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-1,7-bis[2-(2-prop-2-ynoxyethoxy)ethylamino]heptan-4-yl]amino]-5-oxopentoxy]-hydroxy-oxophosphanium is C#CCOCCOCCNCC(C=O)CC(CCC(=O)NCCOCCOCC#C)(CCC(=O)NCCOCCOCC#C)NC(=O)CCCCO[P+](=O)O.

What is the InChIKey of [5-[[6-formyl-1-oxo-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-1,7-bis[2-(2-prop-2-ynoxyethoxy)ethylamino]heptan-4-yl]amino]-5-oxopentoxy]-hydroxy-oxophosphanium?

The InChIKey is WMLIHNDXLTWRJF-UHFFFAOYSA-O. The full InChI is InChI=1S/C37H59N4O13P/c1-4-17-48-24-27-51-21-14-38-31-33(32-42)30-37(41-36(45)9-7-8-20-54-55(46)47,12-10-34(43)39-15-22-52-28-25-49-18-5-2)13-11-35(44)40-16-23-53-29-26-50-19-6-3/h1-3,32-33,38H,7-31H2,(H3-,39,40,41,43,44,45,46,47)/p+1.

What are the key properties of [5-[[6-formyl-1-oxo-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-1,7-bis[2-(2-prop-2-ynoxyethoxy)ethylamino]heptan-4-yl]amino]-5-oxopentoxy]-hydroxy-oxophosphanium?

[5-[[6-formyl-1-oxo-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-1,7-bis[2-(2-prop-2-ynoxyethoxy)ethylamino]heptan-4-yl]amino]-5-oxopentoxy]-hydroxy-oxophosphanium has a molecular weight of 799.88 g/mol, XLogP of 0.26, 39 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[6-formyl-1-oxo-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-1,7-bis[2-(2-prop-2-ynoxyethoxy)ethylamino]heptan-4-yl]amino]-5-oxopentoxy]-hydroxy-oxophosphanium is sourced from PubChem (CID 153356465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).