1-[(4S)-4-amino-5-(3-aminopropylamino)pentyl]-2-nitroguanidine;2,2,2-trifluoroacetic acid

C11H24F3N7O4 — CID 135440035

About 1-[(4S)-4-amino-5-(3-aminopropylamino)pentyl]-2-nitroguanidine;2,2,2-trifluoroacetic acid

1-[(4S)-4-amino-5-(3-aminopropylamino)pentyl]-2-nitroguanidine;2,2,2-trifluoroacetic acid (PubChem CID 135440035) has the molecular formula C11H24F3N7O4 and a molecular weight of 375.35 g/mol. Its IUPAC name is 1-[(4S)-4-amino-5-(3-aminopropylamino)pentyl]-2-nitroguanidine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-[(4S)-4-amino-5-(3-aminopropylamino)pentyl]-2-nitroguanidine;2,2,2-trifluoroacetic acid
• PubChem CID: 135440035
• Molecular Formula: C11H24F3N7O4
• Molecular Weight: 375.35 g/mol
• Exact Mass: 375.18
• IUPAC Name: 1-[(4S)-4-amino-5-(3-aminopropylamino)pentyl]-2-nitroguanidine;2,2,2-trifluoroacetic acid
• SMILES: NCCCNC[C@@H](N)CCCN/C(N)=N\[N+](=O)[O-].O=C(O)C(F)(F)F
• InChI: InChI=1S/C9H23N7O2.C2HF3O2/c10-4-2-5-13-7-8(11)3-1-6-14-9(12)15-16(17)18;3-2(4,5)1(6)7/h8,13H,1-7,10-11H2,(H3,12,14,15);(H,6,7)/t8-;/m0./s1
• InChIKey: QGVHWTWGMYNZHY-QRPNPIFTSA-N
• XLogP: -1.24
• TPSA: 194.92 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	375.35
LogP ≤ 5	-1.24
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

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 1-[(4S)-4-amino-5-(3-aminopropylamino)pentyl]-2-nitroguanidine;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-[(4S)-4-amino-5-(3-aminopropylamino)pentyl]-2-nitroguanidine;2,2,2-trifluoroacetic acid (CID 135440035) is 1-[(4S)-4-amino-5-(3-aminopropylamino)pentyl]-2-nitroguanidine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-[(4S)-4-amino-5-(3-aminopropylamino)pentyl]-2-nitroguanidine;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-[(4S)-4-amino-5-(3-aminopropylamino)pentyl]-2-nitroguanidine;2,2,2-trifluoroacetic acid is NCCCNC[C@@H](N)CCCN/C(N)=N\[N+](=O)[O-].O=C(O)C(F)(F)F.

What is the InChIKey of 1-[(4S)-4-amino-5-(3-aminopropylamino)pentyl]-2-nitroguanidine;2,2,2-trifluoroacetic acid?

The InChIKey is QGVHWTWGMYNZHY-QRPNPIFTSA-N. The full InChI is InChI=1S/C9H23N7O2.C2HF3O2/c10-4-2-5-13-7-8(11)3-1-6-14-9(12)15-16(17)18;3-2(4,5)1(6)7/h8,13H,1-7,10-11H2,(H3,12,14,15);(H,6,7)/t8-;/m0./s1.

What are the key properties of 1-[(4S)-4-amino-5-(3-aminopropylamino)pentyl]-2-nitroguanidine;2,2,2-trifluoroacetic acid?

1-[(4S)-4-amino-5-(3-aminopropylamino)pentyl]-2-nitroguanidine;2,2,2-trifluoroacetic acid has a molecular weight of 375.35 g/mol, XLogP of -1.24, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4S)-4-amino-5-(3-aminopropylamino)pentyl]-2-nitroguanidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 135440035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).