N,N'-bis[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]decanediamide;tetrakis(2,2,2-trifluoroacetic acid)

C32H44F12N10O10 — CID 56954321

About N,N'-bis[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]decanediamide;tetrakis(2,2,2-trifluoroacetic acid)

N,N'-bis[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]decanediamide;tetrakis(2,2,2-trifluoroacetic acid) (PubChem CID 56954321) has the molecular formula C32H44F12N10O10 and a molecular weight of 956.74 g/mol. Its IUPAC name is N,N'-bis[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]decanediamide;tetrakis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N,N'-bis[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]decanediamide;tetrakis(2,2,2-trifluoroacetic acid)
• PubChem CID: 56954321
• Molecular Formula: C32H44F12N10O10
• Molecular Weight: 956.74 g/mol
• Exact Mass: 956.31
• IUPAC Name: N,N'-bis[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]decanediamide;tetrakis(2,2,2-trifluoroacetic acid)
• SMILES: N/C(=N\CCCc1cnc[nH]1)NC(=O)CCCCCCCCC(=O)N/C(N)=N/CCCc1cnc[nH]1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H40N10O2.4C2HF3O2/c25-23(29-13-7-9-19-15-27-17-31-19)33-21(35)11-5-3-1-2-4-6-12-22(36)34-24(26)30-14-8-10-20-16-28-18-32-20;4*3-2(4,5)1(6)7/h15-18H,1-14H2,(H,27,31)(H,28,32)(H3,25,29,33,35)(H3,26,30,34,36);4*(H,6,7)
• InChIKey: BNSVNVKEIGUNKF-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 341.52 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	956.74
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	10

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'}

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]decanediamide;tetrakis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N,N'-bis[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]decanediamide;tetrakis(2,2,2-trifluoroacetic acid) (CID 56954321) is N,N'-bis[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]decanediamide;tetrakis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N,N'-bis[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]decanediamide;tetrakis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N,N'-bis[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]decanediamide;tetrakis(2,2,2-trifluoroacetic acid) is N/C(=N\CCCc1cnc[nH]1)NC(=O)CCCCCCCCC(=O)N/C(N)=N/CCCc1cnc[nH]1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of N,N'-bis[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]decanediamide;tetrakis(2,2,2-trifluoroacetic acid)?

The InChIKey is BNSVNVKEIGUNKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N10O2.4C2HF3O2/c25-23(29-13-7-9-19-15-27-17-31-19)33-21(35)11-5-3-1-2-4-6-12-22(36)34-24(26)30-14-8-10-20-16-28-18-32-20;4*3-2(4,5)1(6)7/h15-18H,1-14H2,(H,27,31)(H,28,32)(H3,25,29,33,35)(H3,26,30,34,36);4*(H,6,7).

What are the key properties of N,N'-bis[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]decanediamide;tetrakis(2,2,2-trifluoroacetic acid)?

N,N'-bis[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]decanediamide;tetrakis(2,2,2-trifluoroacetic acid) has a molecular weight of 956.74 g/mol, XLogP of 4.21, 17 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N,N'-bis[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]decanediamide;tetrakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 56954321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).