beta-Alanine, N,N'-(1,2-ethanediyl)bis(N-nitro-

HCID 25337

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Basic information

CAS: 10526-63-3
Standard SMILES: O=C(O)CCN(CCN(CCC(=O)O)[N+](=O)[O-])[N+](=O)[O-]
InChIKey: GOFILDPHMQJATQ-UHFFFAOYSA-N
Molecular formula: C8H14N4O8
Average molar mass: 294.22 g/mol
Monoisotopic mass: 294.08116341

Names & identifiers

Preferred name: beta-Alanine, N,N'-(1,2-ethanediyl)bis(N-nitro-
IUPAC: 3-[2-[2-carboxyethyl(nitro)amino]ethyl-nitroamino]propanoic acid

Names & synonyms

BRN 1717015beta-ALANINE, N,N'-(1,2-ETHANEDIYL)BIS(N-NITRO-10526-63-3N,N'-(1,2-Ethanediyl)bis(N-nitro-beta-alanine)DTXSID701470374-04-00-03418 (Beilstein Handbook Reference)RefChem:328896DTXCID7069528SCHEMBL313444994,7-dinitro-4,7-diazadecanedioic acid3,3'-[Ethane-1,2-diylbis(nitroazanediyl)]dipropanoic acid

Database identifiers

CAS: 10526-63-3
PubChem CID: 25337
DTXSID: DTXSID70147037
Nikkaji: J55.188K

Properties

Computed structural properties

XLogP: 0.1
Topological polar surface area: 173 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 10
Rotatable bonds: 9
Heavy atoms: 20
Formal charge: 0
Complexity: 340

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