N,N'-bis[bis(2-chloroethyl)amino-[(5-nitrofuran-2-yl)methoxy]phosphoryl]ethane-1,2-diamine

C20H30Cl4N6O10P2 — CID 58463660

About N,N'-bis[bis(2-chloroethyl)amino-[(5-nitrofuran-2-yl)methoxy]phosphoryl]ethane-1,2-diamine

N,N'-bis[bis(2-chloroethyl)amino-[(5-nitrofuran-2-yl)methoxy]phosphoryl]ethane-1,2-diamine (PubChem CID 58463660) has the molecular formula C20H30Cl4N6O10P2 and a molecular weight of 718.25 g/mol. Its IUPAC name is N,N'-bis[bis(2-chloroethyl)amino-[(5-nitrofuran-2-yl)methoxy]phosphoryl]ethane-1,2-diamine.

Molecular Properties

• Compound Name: N,N'-bis[bis(2-chloroethyl)amino-[(5-nitrofuran-2-yl)methoxy]phosphoryl]ethane-1,2-diamine
• PubChem CID: 58463660
• Molecular Formula: C20H30Cl4N6O10P2
• Molecular Weight: 718.25 g/mol
• Exact Mass: 716.03
• IUPAC Name: N,N'-bis[bis(2-chloroethyl)amino-[(5-nitrofuran-2-yl)methoxy]phosphoryl]ethane-1,2-diamine
• SMILES: O=[N+]([O-])c1ccc(COP(=O)(NCCNP(=O)(OCc2ccc([N+](=O)[O-])o2)N(CCCl)CCCl)N(CCCl)CCCl)o1
• InChI: InChI=1S/C20H30Cl4N6O10P2/c21-5-11-27(12-6-22)41(35,37-15-17-1-3-19(39-17)29(31)32)25-9-10-26-42(36,28(13-7-23)14-8-24)38-16-18-2-4-20(40-18)30(33)34/h1-4H,5-16H2,(H,25,35)(H,26,36)
• InChIKey: WACLPTTYZNHJIM-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 195.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.25
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[bis(2-chloroethyl)amino-[(5-nitrofuran-2-yl)methoxy]phosphoryl]ethane-1,2-diamine?

The IUPAC name of N,N'-bis[bis(2-chloroethyl)amino-[(5-nitrofuran-2-yl)methoxy]phosphoryl]ethane-1,2-diamine (CID 58463660) is N,N'-bis[bis(2-chloroethyl)amino-[(5-nitrofuran-2-yl)methoxy]phosphoryl]ethane-1,2-diamine.

What is the SMILES notation for N,N'-bis[bis(2-chloroethyl)amino-[(5-nitrofuran-2-yl)methoxy]phosphoryl]ethane-1,2-diamine?

The canonical SMILES for N,N'-bis[bis(2-chloroethyl)amino-[(5-nitrofuran-2-yl)methoxy]phosphoryl]ethane-1,2-diamine is O=[N+]([O-])c1ccc(COP(=O)(NCCNP(=O)(OCc2ccc([N+](=O)[O-])o2)N(CCCl)CCCl)N(CCCl)CCCl)o1.

What is the InChIKey of N,N'-bis[bis(2-chloroethyl)amino-[(5-nitrofuran-2-yl)methoxy]phosphoryl]ethane-1,2-diamine?

The InChIKey is WACLPTTYZNHJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30Cl4N6O10P2/c21-5-11-27(12-6-22)41(35,37-15-17-1-3-19(39-17)29(31)32)25-9-10-26-42(36,28(13-7-23)14-8-24)38-16-18-2-4-20(40-18)30(33)34/h1-4H,5-16H2,(H,25,35)(H,26,36).

What are the key properties of N,N'-bis[bis(2-chloroethyl)amino-[(5-nitrofuran-2-yl)methoxy]phosphoryl]ethane-1,2-diamine?

N,N'-bis[bis(2-chloroethyl)amino-[(5-nitrofuran-2-yl)methoxy]phosphoryl]ethane-1,2-diamine has a molecular weight of 718.25 g/mol, XLogP of 5.38, 23 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N,N'-bis[bis(2-chloroethyl)amino-[(5-nitrofuran-2-yl)methoxy]phosphoryl]ethane-1,2-diamine is sourced from PubChem (CID 58463660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).