N-[6-[[5-(cyanomethyl)-4-methyl-3-propan-2-yl-1,3,2-oxazaphospholidin-2-yl]oxy]hexyl]-2-[2-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-5-phosphorosopyridin-1-ium-1-yl]acetamide

C36H48N5O6P2+ — CID 123562185

About N-[6-[[5-(cyanomethyl)-4-methyl-3-propan-2-yl-1,3,2-oxazaphospholidin-2-yl]oxy]hexyl]-2-[2-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-5-phosphorosopyridin-1-ium-1-yl]acetamide

N-[6-[[5-(cyanomethyl)-4-methyl-3-propan-2-yl-1,3,2-oxazaphospholidin-2-yl]oxy]hexyl]-2-[2-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-5-phosphorosopyridin-1-ium-1-yl]acetamide (PubChem CID 123562185) has the molecular formula C36H48N5O6P2+ and a molecular weight of 708.76 g/mol. Its IUPAC name is N-[6-[[5-(cyanomethyl)-4-methyl-3-propan-2-yl-1,3,2-oxazaphospholidin-2-yl]oxy]hexyl]-2-[2-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-5-phosphorosopyridin-1-ium-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[6-[[5-(cyanomethyl)-4-methyl-3-propan-2-yl-1,3,2-oxazaphospholidin-2-yl]oxy]hexyl]-2-[2-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-5-phosphorosopyridin-1-ium-1-yl]acetamide
• PubChem CID: 123562185
• Molecular Formula: C36H48N5O6P2+
• Molecular Weight: 708.76 g/mol
• Exact Mass: 708.31
• IUPAC Name: N-[6-[[5-(cyanomethyl)-4-methyl-3-propan-2-yl-1,3,2-oxazaphospholidin-2-yl]oxy]hexyl]-2-[2-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-5-phosphorosopyridin-1-ium-1-yl]acetamide
• SMILES: CCN(CC)c1ccc2cc(C=Cc3ccc(P=O)c[n+]3CC(=O)NCCCCCCOP3OC(CC#N)C(C)N3C(C)C)c(=O)oc2c1
• InChI: InChI=1S/C36H47N5O6P2/c1-6-39(7-2)31-15-12-28-22-29(36(43)46-34(28)23-31)13-14-30-16-17-32(48-44)24-40(30)25-35(42)38-20-10-8-9-11-21-45-49-41(26(3)4)27(5)33(47-49)18-19-37/h12-17,22-24,26-27,33H,6-11,18,20-21,25H2,1-5H3/p+1
• InChIKey: OPRUHGZFBMWZCJ-UHFFFAOYSA-O
• XLogP: 6.35
• TPSA: 128.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.76
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[6-[[5-(cyanomethyl)-4-methyl-3-propan-2-yl-1,3,2-oxazaphospholidin-2-yl]oxy]hexyl]-2-[2-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-5-phosphorosopyridin-1-ium-1-yl]acetamide?

The IUPAC name of N-[6-[[5-(cyanomethyl)-4-methyl-3-propan-2-yl-1,3,2-oxazaphospholidin-2-yl]oxy]hexyl]-2-[2-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-5-phosphorosopyridin-1-ium-1-yl]acetamide (CID 123562185) is N-[6-[[5-(cyanomethyl)-4-methyl-3-propan-2-yl-1,3,2-oxazaphospholidin-2-yl]oxy]hexyl]-2-[2-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-5-phosphorosopyridin-1-ium-1-yl]acetamide.

What is the SMILES notation for N-[6-[[5-(cyanomethyl)-4-methyl-3-propan-2-yl-1,3,2-oxazaphospholidin-2-yl]oxy]hexyl]-2-[2-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-5-phosphorosopyridin-1-ium-1-yl]acetamide?

The canonical SMILES for N-[6-[[5-(cyanomethyl)-4-methyl-3-propan-2-yl-1,3,2-oxazaphospholidin-2-yl]oxy]hexyl]-2-[2-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-5-phosphorosopyridin-1-ium-1-yl]acetamide is CCN(CC)c1ccc2cc(C=Cc3ccc(P=O)c[n+]3CC(=O)NCCCCCCOP3OC(CC#N)C(C)N3C(C)C)c(=O)oc2c1.

What is the InChIKey of N-[6-[[5-(cyanomethyl)-4-methyl-3-propan-2-yl-1,3,2-oxazaphospholidin-2-yl]oxy]hexyl]-2-[2-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-5-phosphorosopyridin-1-ium-1-yl]acetamide?

The InChIKey is OPRUHGZFBMWZCJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H47N5O6P2/c1-6-39(7-2)31-15-12-28-22-29(36(43)46-34(28)23-31)13-14-30-16-17-32(48-44)24-40(30)25-35(42)38-20-10-8-9-11-21-45-49-41(26(3)4)27(5)33(47-49)18-19-37/h12-17,22-24,26-27,33H,6-11,18,20-21,25H2,1-5H3/p+1.

What are the key properties of N-[6-[[5-(cyanomethyl)-4-methyl-3-propan-2-yl-1,3,2-oxazaphospholidin-2-yl]oxy]hexyl]-2-[2-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-5-phosphorosopyridin-1-ium-1-yl]acetamide?

N-[6-[[5-(cyanomethyl)-4-methyl-3-propan-2-yl-1,3,2-oxazaphospholidin-2-yl]oxy]hexyl]-2-[2-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-5-phosphorosopyridin-1-ium-1-yl]acetamide has a molecular weight of 708.76 g/mol, XLogP of 6.35, 18 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[[5-(cyanomethyl)-4-methyl-3-propan-2-yl-1,3,2-oxazaphospholidin-2-yl]oxy]hexyl]-2-[2-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-5-phosphorosopyridin-1-ium-1-yl]acetamide is sourced from PubChem (CID 123562185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).