2-[2-[4-[2-[5-amino-8-(2-carboxyethyl)benzo[f][1,7]naphthyridin-2-yl]ethyl]-3-methylphenoxy]ethoxy]ethyl-hydroxy-oxophosphanium

C28H31N3O6P+ — CID 126660183

About 2-[2-[4-[2-[5-amino-8-(2-carboxyethyl)benzo[f][1,7]naphthyridin-2-yl]ethyl]-3-methylphenoxy]ethoxy]ethyl-hydroxy-oxophosphanium

2-[2-[4-[2-[5-amino-8-(2-carboxyethyl)benzo[f][1,7]naphthyridin-2-yl]ethyl]-3-methylphenoxy]ethoxy]ethyl-hydroxy-oxophosphanium (PubChem CID 126660183) has the molecular formula C28H31N3O6P+ and a molecular weight of 536.55 g/mol. Its IUPAC name is 2-[2-[4-[2-[5-amino-8-(2-carboxyethyl)benzo[f][1,7]naphthyridin-2-yl]ethyl]-3-methylphenoxy]ethoxy]ethyl-hydroxy-oxophosphanium.

Molecular Properties

• Compound Name: 2-[2-[4-[2-[5-amino-8-(2-carboxyethyl)benzo[f][1,7]naphthyridin-2-yl]ethyl]-3-methylphenoxy]ethoxy]ethyl-hydroxy-oxophosphanium
• PubChem CID: 126660183
• Molecular Formula: C28H31N3O6P+
• Molecular Weight: 536.55 g/mol
• Exact Mass: 536.19
• IUPAC Name: 2-[2-[4-[2-[5-amino-8-(2-carboxyethyl)benzo[f][1,7]naphthyridin-2-yl]ethyl]-3-methylphenoxy]ethoxy]ethyl-hydroxy-oxophosphanium
• SMILES: Cc1cc(OCCOCC[P+](=O)O)ccc1CCc1cnc2c(N)nc3cc(CCC(=O)O)ccc3c2c1
• InChI: InChI=1S/C28H30N3O6P/c1-18-14-22(37-11-10-36-12-13-38(34)35)7-6-21(18)5-2-20-15-24-23-8-3-19(4-9-26(32)33)16-25(23)31-28(29)27(24)30-17-20/h3,6-8,14-17H,2,4-5,9-13H2,1H3,(H3-,29,31,32,33,34,35)/p+1
• InChIKey: GYMSJNZISMLLDH-UHFFFAOYSA-O
• XLogP: 4.61
• TPSA: 144.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.55
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[2-[5-amino-8-(2-carboxyethyl)benzo[f][1,7]naphthyridin-2-yl]ethyl]-3-methylphenoxy]ethoxy]ethyl-hydroxy-oxophosphanium?

The IUPAC name of 2-[2-[4-[2-[5-amino-8-(2-carboxyethyl)benzo[f][1,7]naphthyridin-2-yl]ethyl]-3-methylphenoxy]ethoxy]ethyl-hydroxy-oxophosphanium (CID 126660183) is 2-[2-[4-[2-[5-amino-8-(2-carboxyethyl)benzo[f][1,7]naphthyridin-2-yl]ethyl]-3-methylphenoxy]ethoxy]ethyl-hydroxy-oxophosphanium.

What is the SMILES notation for 2-[2-[4-[2-[5-amino-8-(2-carboxyethyl)benzo[f][1,7]naphthyridin-2-yl]ethyl]-3-methylphenoxy]ethoxy]ethyl-hydroxy-oxophosphanium?

The canonical SMILES for 2-[2-[4-[2-[5-amino-8-(2-carboxyethyl)benzo[f][1,7]naphthyridin-2-yl]ethyl]-3-methylphenoxy]ethoxy]ethyl-hydroxy-oxophosphanium is Cc1cc(OCCOCC[P+](=O)O)ccc1CCc1cnc2c(N)nc3cc(CCC(=O)O)ccc3c2c1.

What is the InChIKey of 2-[2-[4-[2-[5-amino-8-(2-carboxyethyl)benzo[f][1,7]naphthyridin-2-yl]ethyl]-3-methylphenoxy]ethoxy]ethyl-hydroxy-oxophosphanium?

The InChIKey is GYMSJNZISMLLDH-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H30N3O6P/c1-18-14-22(37-11-10-36-12-13-38(34)35)7-6-21(18)5-2-20-15-24-23-8-3-19(4-9-26(32)33)16-25(23)31-28(29)27(24)30-17-20/h3,6-8,14-17H,2,4-5,9-13H2,1H3,(H3-,29,31,32,33,34,35)/p+1.

What are the key properties of 2-[2-[4-[2-[5-amino-8-(2-carboxyethyl)benzo[f][1,7]naphthyridin-2-yl]ethyl]-3-methylphenoxy]ethoxy]ethyl-hydroxy-oxophosphanium?

2-[2-[4-[2-[5-amino-8-(2-carboxyethyl)benzo[f][1,7]naphthyridin-2-yl]ethyl]-3-methylphenoxy]ethoxy]ethyl-hydroxy-oxophosphanium has a molecular weight of 536.55 g/mol, XLogP of 4.61, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[2-[5-amino-8-(2-carboxyethyl)benzo[f][1,7]naphthyridin-2-yl]ethyl]-3-methylphenoxy]ethoxy]ethyl-hydroxy-oxophosphanium is sourced from PubChem (CID 126660183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).