N-{(4S)-4-Amino-5-[(2-aminoethyl)amino]pentyl}-N'-nitroguanidine , CAS No.357965-98-1

CAS: 357965-98-1 Cat. No.: N668356 Molecular Weight: 247.3 PubChem CID: 656911

Synonyms

N-{(4S)-4-AMINO-5-[(2-AMINOETHYL)AMINO]PENTYL}-N'-NITROGUANIDINE | NANT | nNOS Inhibitor I | 1-{(4S)-4-amino-5-[(2-aminoethyl)amino]pentyl}-3-nitroguanidine | 2-[(4S)-4-amino-5-(2-aminoethylamino)pentyl]-1-nitroguanidine | JMC522060 Compound 2 | BDBM21960

Storage

Room temperature

Specifications

Synonyms

N-{(4S)-4-AMINO-5-[(2-AMINOETHYL)AMINO]PENTYL}-N'-NITROGUANIDINE | NANT | nNOS Inhibitor I | 1-{(4S)-4-amino-5-[(2-aminoethyl)amino]pentyl}-3-nitroguanidine | 2-[(4S)-4-amino-5-(2-aminoethylamino)pentyl]-1-nitroguanidine | JMC522060 Compound 2 | BDBM21960

Storage

Room temperature

Product Properties

• ALogP: -2.3

Names and Identifiers

• Canonical Smiles: C(CC(CNCCN)N)CN=C(N)N[N+](=O)[O-]
• IUPAC Name: 2-[(4S)-4-amino-5-(2-aminoethylamino)pentyl]-1-nitroguanidine
• InChIKey: RMSWBHUVFNFNIZ-ZETCQYMHSA-N
• INCHI: 1S/C8H21N7O2/c9-3-5-12-6-7(10)2-1-4-13-8(11)14-15(16)17/h7,12H,1-6,9-10H2,(H3,11,13,14)/t7-/m0/s1
• Isomeric SMILES: C(C[C@@H](CNCCN)N)CN=C(N)N[N+](=O)[O-]
• PubChem CID: 656911
• Molecular Weight: 247.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Guanidines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Guanidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitroguanidines
• Alternative Parents: Nitramines Propargyl-type 1,3-dipolar organic compounds Dialkylamines Carboximidamides Organopnictogen compounds Organic zwitterions Organic oxides Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Nitroguanidine - Nitramine - Organic nitro compound - Secondary aliphatic amine - Secondary amine - Carboximidamide - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic zwitterion - Amine - Primary aliphatic amine - Organic oxygen compound - Primary amine - Organopnictogen compound - Hydrocarbon derivative - Organic oxide - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as nitroguanidines. These are organonitrogen compounds containing a nitro group, which is N-linked to a guanidine.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

NOS1 Tchem Nitric oxide synthase, brain (1 Activities)

Discover Target: NOS1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

NOS3 Tchem Nitric oxide synthase, endothelial (1 Activities)

Discover Target: NOS3

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Chemical and Physical Properties

• Molecular Weight: 247.300 g/mol
• XLogP3: -2.300
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 9
• Exact Mass: 247.176 Da
• Monoisotopic Mass: 247.176 Da
• Topological Polar Surface Area: 160.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 241.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1