5-[4-chlorobutyl-[(5-nitrofuran-2-yl)methoxy-[(2Z,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]phosphoryl]amino]pentanoic acid

C34H54ClN2O8P — CID 59504257

About 5-[4-chlorobutyl-[(5-nitrofuran-2-yl)methoxy-[(2Z,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]phosphoryl]amino]pentanoic acid

5-[4-chlorobutyl-[(5-nitrofuran-2-yl)methoxy-[(2Z,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]phosphoryl]amino]pentanoic acid (PubChem CID 59504257) has the molecular formula C34H54ClN2O8P and a molecular weight of 685.24 g/mol. Its IUPAC name is 5-[4-chlorobutyl-[(5-nitrofuran-2-yl)methoxy-[(2Z,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]phosphoryl]amino]pentanoic acid.

Molecular Properties

• Compound Name: 5-[4-chlorobutyl-[(5-nitrofuran-2-yl)methoxy-[(2Z,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]phosphoryl]amino]pentanoic acid
• PubChem CID: 59504257
• Molecular Formula: C34H54ClN2O8P
• Molecular Weight: 685.24 g/mol
• Exact Mass: 684.33
• IUPAC Name: 5-[4-chlorobutyl-[(5-nitrofuran-2-yl)methoxy-[(2Z,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]phosphoryl]amino]pentanoic acid
• SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\COP(=O)(OCc1ccc([N+](=O)[O-])o1)N(CCCCCl)CCCCC(=O)O
• InChI: InChI=1S/C34H54ClN2O8P/c1-28(2)13-10-14-29(3)15-11-16-30(4)17-12-18-31(5)22-26-43-46(42,44-27-32-20-21-33(45-32)37(40)41)36(25-9-7-23-35)24-8-6-19-34(38)39/h13,15,17,20-22H,6-12,14,16,18-19,23-27H2,1-5H3,(H,38,39)/b29-15+,30-17+,31-22-
• InChIKey: NVMMENGOCJHNLG-PEGBGJTLSA-N
• XLogP: 10.55
• TPSA: 132.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 26
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.24
LogP ≤ 5	10.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-chlorobutyl-[(5-nitrofuran-2-yl)methoxy-[(2Z,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]phosphoryl]amino]pentanoic acid?

The IUPAC name of 5-[4-chlorobutyl-[(5-nitrofuran-2-yl)methoxy-[(2Z,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]phosphoryl]amino]pentanoic acid (CID 59504257) is 5-[4-chlorobutyl-[(5-nitrofuran-2-yl)methoxy-[(2Z,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]phosphoryl]amino]pentanoic acid.

What is the SMILES notation for 5-[4-chlorobutyl-[(5-nitrofuran-2-yl)methoxy-[(2Z,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]phosphoryl]amino]pentanoic acid?

The canonical SMILES for 5-[4-chlorobutyl-[(5-nitrofuran-2-yl)methoxy-[(2Z,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]phosphoryl]amino]pentanoic acid is CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\COP(=O)(OCc1ccc([N+](=O)[O-])o1)N(CCCCCl)CCCCC(=O)O.

What is the InChIKey of 5-[4-chlorobutyl-[(5-nitrofuran-2-yl)methoxy-[(2Z,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]phosphoryl]amino]pentanoic acid?

The InChIKey is NVMMENGOCJHNLG-PEGBGJTLSA-N. The full InChI is InChI=1S/C34H54ClN2O8P/c1-28(2)13-10-14-29(3)15-11-16-30(4)17-12-18-31(5)22-26-43-46(42,44-27-32-20-21-33(45-32)37(40)41)36(25-9-7-23-35)24-8-6-19-34(38)39/h13,15,17,20-22H,6-12,14,16,18-19,23-27H2,1-5H3,(H,38,39)/b29-15+,30-17+,31-22-.

What are the key properties of 5-[4-chlorobutyl-[(5-nitrofuran-2-yl)methoxy-[(2Z,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]phosphoryl]amino]pentanoic acid?

5-[4-chlorobutyl-[(5-nitrofuran-2-yl)methoxy-[(2Z,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]phosphoryl]amino]pentanoic acid has a molecular weight of 685.24 g/mol, XLogP of 10.55, 26 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-chlorobutyl-[(5-nitrofuran-2-yl)methoxy-[(2Z,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]phosphoryl]amino]pentanoic acid is sourced from PubChem (CID 59504257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).