2-[(4S)-4-amino-5-[2-(2-aminoethyl)anilino]pentyl]-1-nitroguanidine;2,2,2-trifluoroacetic acid

C16H26F3N7O4 — CID 44570841

About 2-[(4S)-4-amino-5-[2-(2-aminoethyl)anilino]pentyl]-1-nitroguanidine;2,2,2-trifluoroacetic acid

2-[(4S)-4-amino-5-[2-(2-aminoethyl)anilino]pentyl]-1-nitroguanidine;2,2,2-trifluoroacetic acid (PubChem CID 44570841) has the molecular formula C16H26F3N7O4 and a molecular weight of 437.42 g/mol. Its IUPAC name is 2-[(4S)-4-amino-5-[2-(2-aminoethyl)anilino]pentyl]-1-nitroguanidine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[(4S)-4-amino-5-[2-(2-aminoethyl)anilino]pentyl]-1-nitroguanidine;2,2,2-trifluoroacetic acid
• PubChem CID: 44570841
• Molecular Formula: C16H26F3N7O4
• Molecular Weight: 437.42 g/mol
• Exact Mass: 437.20
• IUPAC Name: 2-[(4S)-4-amino-5-[2-(2-aminoethyl)anilino]pentyl]-1-nitroguanidine;2,2,2-trifluoroacetic acid
• SMILES: NCCc1ccccc1NC[C@@H](N)CCC/N=C(\N)N[N+](=O)[O-].O=C(O)C(F)(F)F
• InChI: InChI=1S/C14H25N7O2.C2HF3O2/c15-8-7-11-4-1-2-6-13(11)19-10-12(16)5-3-9-18-14(17)20-21(22)23;3-2(4,5)1(6)7/h1-2,4,6,12,19H,3,5,7-10,15-16H2,(H3,17,18,20);(H,6,7)/t12-;/m0./s1
• InChIKey: CRPYPAWSGUQINX-YDALLXLXSA-N
• XLogP: 0.44
• TPSA: 194.92 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.42
LogP ≤ 5	0.44
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-4-amino-5-[2-(2-aminoethyl)anilino]pentyl]-1-nitroguanidine;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[(4S)-4-amino-5-[2-(2-aminoethyl)anilino]pentyl]-1-nitroguanidine;2,2,2-trifluoroacetic acid (CID 44570841) is 2-[(4S)-4-amino-5-[2-(2-aminoethyl)anilino]pentyl]-1-nitroguanidine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[(4S)-4-amino-5-[2-(2-aminoethyl)anilino]pentyl]-1-nitroguanidine;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[(4S)-4-amino-5-[2-(2-aminoethyl)anilino]pentyl]-1-nitroguanidine;2,2,2-trifluoroacetic acid is NCCc1ccccc1NC[C@@H](N)CCC/N=C(\N)N[N+](=O)[O-].O=C(O)C(F)(F)F.

What is the InChIKey of 2-[(4S)-4-amino-5-[2-(2-aminoethyl)anilino]pentyl]-1-nitroguanidine;2,2,2-trifluoroacetic acid?

The InChIKey is CRPYPAWSGUQINX-YDALLXLXSA-N. The full InChI is InChI=1S/C14H25N7O2.C2HF3O2/c15-8-7-11-4-1-2-6-13(11)19-10-12(16)5-3-9-18-14(17)20-21(22)23;3-2(4,5)1(6)7/h1-2,4,6,12,19H,3,5,7-10,15-16H2,(H3,17,18,20);(H,6,7)/t12-;/m0./s1.

What are the key properties of 2-[(4S)-4-amino-5-[2-(2-aminoethyl)anilino]pentyl]-1-nitroguanidine;2,2,2-trifluoroacetic acid?

2-[(4S)-4-amino-5-[2-(2-aminoethyl)anilino]pentyl]-1-nitroguanidine;2,2,2-trifluoroacetic acid has a molecular weight of 437.42 g/mol, XLogP of 0.44, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S)-4-amino-5-[2-(2-aminoethyl)anilino]pentyl]-1-nitroguanidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44570841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).