Basic information
- CAS
544-05-8- Standard SMILES
NC(N)=NCCCCN=C(N)N- InChIKey
HGMDNMBBCKDWTQ-UHFFFAOYSA-N- Molecular formula
- C6H16N6
- Average molar mass
- 172.23 g/mol
- Monoisotopic mass
- 172.14364454
Overview
1,4-diguanidinobutane is a guanidine derivative consisting of butane having guanidino groups at the 1- and 4-positions. It is a conjugate base of a 1,4-diguanidiniumylbutane. It derives from a hydride of a butane.
Names & identifiers
- Preferred name
- Arcaine
- IUPAC
- 2-[4-(diaminomethylideneamino)butyl]guanidine
Names & synonyms
arcaine1,4-DiguanidinobutaneTetramethylenediguanide544-05-8N,N'''-1,4-Butanediylbisguanidine2-[4-(diaminomethylideneamino)butyl]guanidineCHEBI:166522-(4-(diaminomethylideneamino)butyl)guanidineRefChem:9161231,1'-(butane-1,4-diyl)diguanidine2-(4-((diaminomethylidene)amino)butyl)guanidineArcaine sulfate
Show more names
1-(4-carbamimidamidobutyl)guanidineArcainDTXSID80110030Guanidine, N,N'''-1,4-butanediylbis-Spectrum_001819Tocris-0389Prestwick0_000876Prestwick1_000876
Database identifiers
- CAS
544-05-8- PubChem CID
- 2227
- DTXSID
DTXSID80110030- ChEMBL
CHEMBL102740、CHEMBL1256017- ChEBI
CHEBI:16652
Properties
Computed structural properties
- XLogP
- -2.2
- Topological polar surface area
- 129 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 5
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 145
Experimental & physicochemical properties
Collision Cross Section139.97 Ų [M+Na]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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