4-chloro-N-methyl-N-[(5-nitrofuran-2-yl)methoxy-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]phosphoryl]butan-1-amine

C30H48ClN2O6P — CID 46224313

About 4-chloro-N-methyl-N-[(5-nitrofuran-2-yl)methoxy-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]phosphoryl]butan-1-amine

4-chloro-N-methyl-N-[(5-nitrofuran-2-yl)methoxy-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]phosphoryl]butan-1-amine (PubChem CID 46224313) has the molecular formula C30H48ClN2O6P and a molecular weight of 599.15 g/mol. Its IUPAC name is 4-chloro-N-methyl-N-[(5-nitrofuran-2-yl)methoxy-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]phosphoryl]butan-1-amine.

Molecular Properties

• Compound Name: 4-chloro-N-methyl-N-[(5-nitrofuran-2-yl)methoxy-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]phosphoryl]butan-1-amine
• PubChem CID: 46224313
• Molecular Formula: C30H48ClN2O6P
• Molecular Weight: 599.15 g/mol
• Exact Mass: 598.29
• IUPAC Name: 4-chloro-N-methyl-N-[(5-nitrofuran-2-yl)methoxy-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]phosphoryl]butan-1-amine
• SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COP(=O)(OCc1ccc([N+](=O)[O-])o1)N(C)CCCCCl
• InChI: InChI=1S/C30H48ClN2O6P/c1-25(2)12-9-13-26(3)14-10-15-27(4)16-11-17-28(5)20-23-37-40(36,32(6)22-8-7-21-31)38-24-29-18-19-30(39-29)33(34)35/h12,14,16,18-20H,7-11,13,15,17,21-24H2,1-6H3/b26-14+,27-16+,28-20+
• InChIKey: MVSJZIIOJWFGGA-YHVVAEAJSA-N
• XLogP: 9.93
• TPSA: 95.05 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 21
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.15
LogP ≤ 5	9.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 4-chloro-N-methyl-N-[(5-nitrofuran-2-yl)methoxy-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]phosphoryl]butan-1-amine?

The IUPAC name of 4-chloro-N-methyl-N-[(5-nitrofuran-2-yl)methoxy-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]phosphoryl]butan-1-amine (CID 46224313) is 4-chloro-N-methyl-N-[(5-nitrofuran-2-yl)methoxy-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]phosphoryl]butan-1-amine.

What is the SMILES notation for 4-chloro-N-methyl-N-[(5-nitrofuran-2-yl)methoxy-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]phosphoryl]butan-1-amine?

The canonical SMILES for 4-chloro-N-methyl-N-[(5-nitrofuran-2-yl)methoxy-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]phosphoryl]butan-1-amine is CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COP(=O)(OCc1ccc([N+](=O)[O-])o1)N(C)CCCCCl.

What is the InChIKey of 4-chloro-N-methyl-N-[(5-nitrofuran-2-yl)methoxy-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]phosphoryl]butan-1-amine?

The InChIKey is MVSJZIIOJWFGGA-YHVVAEAJSA-N. The full InChI is InChI=1S/C30H48ClN2O6P/c1-25(2)12-9-13-26(3)14-10-15-27(4)16-11-17-28(5)20-23-37-40(36,32(6)22-8-7-21-31)38-24-29-18-19-30(39-29)33(34)35/h12,14,16,18-20H,7-11,13,15,17,21-24H2,1-6H3/b26-14+,27-16+,28-20+.

What are the key properties of 4-chloro-N-methyl-N-[(5-nitrofuran-2-yl)methoxy-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]phosphoryl]butan-1-amine?

4-chloro-N-methyl-N-[(5-nitrofuran-2-yl)methoxy-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]phosphoryl]butan-1-amine has a molecular weight of 599.15 g/mol, XLogP of 9.93, 21 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-methyl-N-[(5-nitrofuran-2-yl)methoxy-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]phosphoryl]butan-1-amine is sourced from PubChem (CID 46224313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).