3,12-Diaza-6,9-diazoniadispiro(5.2.5.2)hexadecane, 3,12-bis(3-((aminoiminomethyl)thio)-1-oxopropyl)-, dichloride, dihydrobromide

HCID 3086741

Notes Reactions

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Basic information

CAS: 111854-45-6
Standard SMILES: Br.Br.N=C(N)SCCC(=O)N1CC[N+]2(CC1)CC[N+]1(CCN(C(=O)CCSC(=N)N)CC1)CC2.[Cl-].[Cl-]
InChIKey: QXDRUJMEAFXHJQ-UHFFFAOYSA-L
Molecular formula: C20H40Br2Cl2N8O2S2
Average molar mass: 719.4 g/mol
Monoisotopic mass: 716.04595

Names & identifiers

Preferred name: 3,12-Diaza-6,9-diazoniadispiro(5.2.5.2)hexadecane, 3,12-bis(3-((aminoiminomethyl)thio)-1-oxopropyl)-, dichloride, dihydrobromide
IUPAC: [3-[12-(3-carbamimidoylsulfanylpropanoyl)-3,12-diaza-6,9-diazoniadispiro[5.2.59.26]hexadecan-3-yl]-3-oxopropyl] carbamimidothioate;dichloride;dihydrobromide

Names & synonyms

N,N'''-Di-(beta-(isothiouronium)propionyl)-N,N''-dispirotripiperazinium dichloride 2HBr3,12-Diaza-6,9-diazoniadispiro(5.2.5.2)hexadecane, 3,12-bis(3-((aminoiminomethyl)thio)-1-oxopropyl)-, dichloride, dihydrobromide111854-45-6RefChem:269776

Database identifiers

CAS: 111854-45-6
PubChem CID: 3086741

Properties

Computed structural properties

Topological polar surface area: 191 Å²
Hydrogen bond donors: 6
Hydrogen bond acceptors: 8
Rotatable bonds: 8
Heavy atoms: 36
Formal charge: 0
Complexity: 646

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