Basic information
- CAS
25593-72-0- Standard SMILES
CC(=O)NCCCNCCCCNCCCN- InChIKey
GUNURVWAJRRUAV-UHFFFAOYSA-N- Molecular formula
- C12H28N4O
- Average molar mass
- 244.38 g/mol
- Monoisotopic mass
- 244.22631153
Overview
N(1)-acetylspermine is an acetylspermine carrying an acetyl group at position N1. It has a role as a human metabolite. It is a member of acetamides and an acetylspermine. It is a conjugate base of a N(1)-acetylsperminium(3+).
Names & identifiers
- Preferred name
- N1-Acetylspermine
- IUPAC
- N-[3-[4-(3-aminopropylamino)butylamino]propyl]acetamide
- English name
- N-[3-[4-(3-aminopropylamino)butylamino]propyl]acetamide
- Molecular formula
- C12H28N4O
- Molecular weight
- 244.38
Names & synonyms
N1-acetylspermineN(1)-AcetylspermineN-(3-((4-((3-Aminopropyl)amino)butyl)amino)propyl)acetamideN-[3-({4-[(3-aminopropyl)amino]butyl}amino)propyl]acetamideCHEBI:17312RefChem:109217925593-72-0N-AcetylspermineN'-acetylspermineN'-MonoacetylspermineN-[3-[4-(3-aminopropylamino)butylamino]propyl]acetamideAcetamide, N-[3-[[4-[(3-aminopropyl)amino]butyl]amino]propyl]-
Show more names
Ac-SpmN-Acetyl-4,9-diazadodecane-1,12-diamineN-(3-Aminopropyl)-N'-(3-(acetylamino)propyl)-1,4-butanediamine
acetylspermineacetylsperminAcetamide, N-(3-((4-((3-aminopropyl)amino)butyl)amino)propyl)-N1-AcSpermineSCHEMBL193116CHEMBL131004orb1983471DTXSID40180274
Database identifiers
- CAS
25593-72-0- PubChem CID
- 916
- DTXSID
Properties
Computed structural properties
- XLogP
- -0.8
- Topological polar surface area
- 79.2 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 12
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 176
Experimental & physicochemical properties
Physical DescriptionSolid
Collision Cross Section
162 Ų [M+Na]+ [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]
162.3 Ų [M+Na]+
Physicochemical properties
- Boiling point
- 442.9 · 442.9±35.0 °C(Predicted)
- Density
- 0.962 · 0.962±0.06 g/cm3(Predicted)
- pka
- 16.38 · 16.38±0.46(Predicted)
Chemistry & industry
Pharmacology
Tissue LocationsPlacenta
Cellular LocationsCytoplasm
Suppliers1 total
河南天孚化工有限公司+86-0371-55170693 +86-19937530512 · [email protected]
Additional notes
DefinitionChEBI: An acetylspermine carrying an acetyl group at position N1.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…