2-[2-[2-[2-[bis(2-nitroso-2-oxoethyl)amino]ethoxy]ethoxy]ethyl-(2-nitroso-2-oxoethyl)amino]acetic acid

C14H21N5O10 — CID 134447270

About 2-[2-[2-[2-[bis(2-nitroso-2-oxoethyl)amino]ethoxy]ethoxy]ethyl-(2-nitroso-2-oxoethyl)amino]acetic acid

2-[2-[2-[2-[bis(2-nitroso-2-oxoethyl)amino]ethoxy]ethoxy]ethyl-(2-nitroso-2-oxoethyl)amino]acetic acid (PubChem CID 134447270) has the molecular formula C14H21N5O10 and a molecular weight of 419.35 g/mol. Its IUPAC name is 2-[2-[2-[2-[bis(2-nitroso-2-oxoethyl)amino]ethoxy]ethoxy]ethyl-(2-nitroso-2-oxoethyl)amino]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[2-[2-[bis(2-nitroso-2-oxoethyl)amino]ethoxy]ethoxy]ethyl-(2-nitroso-2-oxoethyl)amino]acetic acid
• PubChem CID: 134447270
• Molecular Formula: C14H21N5O10
• Molecular Weight: 419.35 g/mol
• Exact Mass: 419.13
• IUPAC Name: 2-[2-[2-[2-[bis(2-nitroso-2-oxoethyl)amino]ethoxy]ethoxy]ethyl-(2-nitroso-2-oxoethyl)amino]acetic acid
• SMILES: O=NC(=O)CN(CCOCCOCCN(CC(=O)N=O)CC(=O)N=O)CC(=O)O
• InChI: InChI=1S/C14H21N5O10/c20-11(15-25)7-18(8-12(21)16-26)1-3-28-5-6-29-4-2-19(10-14(23)24)9-13(22)17-27/h1-10H2,(H,23,24)
• InChIKey: WXJKGPNUKHHBFR-UHFFFAOYSA-N
• XLogP: -1.41
• TPSA: 201.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.35
LogP ≤ 5	-1.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[bis(2-nitroso-2-oxoethyl)amino]ethoxy]ethoxy]ethyl-(2-nitroso-2-oxoethyl)amino]acetic acid?

The IUPAC name of 2-[2-[2-[2-[bis(2-nitroso-2-oxoethyl)amino]ethoxy]ethoxy]ethyl-(2-nitroso-2-oxoethyl)amino]acetic acid (CID 134447270) is 2-[2-[2-[2-[bis(2-nitroso-2-oxoethyl)amino]ethoxy]ethoxy]ethyl-(2-nitroso-2-oxoethyl)amino]acetic acid.

What is the SMILES notation for 2-[2-[2-[2-[bis(2-nitroso-2-oxoethyl)amino]ethoxy]ethoxy]ethyl-(2-nitroso-2-oxoethyl)amino]acetic acid?

The canonical SMILES for 2-[2-[2-[2-[bis(2-nitroso-2-oxoethyl)amino]ethoxy]ethoxy]ethyl-(2-nitroso-2-oxoethyl)amino]acetic acid is O=NC(=O)CN(CCOCCOCCN(CC(=O)N=O)CC(=O)N=O)CC(=O)O.

What is the InChIKey of 2-[2-[2-[2-[bis(2-nitroso-2-oxoethyl)amino]ethoxy]ethoxy]ethyl-(2-nitroso-2-oxoethyl)amino]acetic acid?

The InChIKey is WXJKGPNUKHHBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O10/c20-11(15-25)7-18(8-12(21)16-26)1-3-28-5-6-29-4-2-19(10-14(23)24)9-13(22)17-27/h1-10H2,(H,23,24).

What are the key properties of 2-[2-[2-[2-[bis(2-nitroso-2-oxoethyl)amino]ethoxy]ethoxy]ethyl-(2-nitroso-2-oxoethyl)amino]acetic acid?

2-[2-[2-[2-[bis(2-nitroso-2-oxoethyl)amino]ethoxy]ethoxy]ethyl-(2-nitroso-2-oxoethyl)amino]acetic acid has a molecular weight of 419.35 g/mol, XLogP of -1.41, 17 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-[bis(2-nitroso-2-oxoethyl)amino]ethoxy]ethoxy]ethyl-(2-nitroso-2-oxoethyl)amino]acetic acid is sourced from PubChem (CID 134447270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).