2-[8-(8-carbamimidamidooctylamino)octyl]-1-prop-2-ynylguanidine;tris(2,2,2-trifluoroacetic acid)

C27H46F9N7O6 — CID 176541692

About 2-[8-(8-carbamimidamidooctylamino)octyl]-1-prop-2-ynylguanidine;tris(2,2,2-trifluoroacetic acid)

2-[8-(8-carbamimidamidooctylamino)octyl]-1-prop-2-ynylguanidine;tris(2,2,2-trifluoroacetic acid) (PubChem CID 176541692) has the molecular formula C27H46F9N7O6 and a molecular weight of 735.69 g/mol. Its IUPAC name is 2-[8-(8-carbamimidamidooctylamino)octyl]-1-prop-2-ynylguanidine;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-[8-(8-carbamimidamidooctylamino)octyl]-1-prop-2-ynylguanidine;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 176541692
• Molecular Formula: C27H46F9N7O6
• Molecular Weight: 735.69 g/mol
• Exact Mass: 735.34
• IUPAC Name: 2-[8-(8-carbamimidamidooctylamino)octyl]-1-prop-2-ynylguanidine;tris(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[H]/N=C(\N)NCCCCCCCCNCCCCCCCC/N=C(\N)NCC#C
• InChI: InChI=1S/C21H43N7.3C2HF3O2/c1-2-15-27-21(24)28-19-14-10-6-4-8-12-17-25-16-11-7-3-5-9-13-18-26-20(22)23;3*3-2(4,5)1(6)7/h1,25H,3-19H2,(H4,22,23,26)(H3,24,27,28);3*(H,6,7)
• InChIKey: NOMMTCKIODZFRG-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 236.24 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.69
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	9
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': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[8-(8-carbamimidamidooctylamino)octyl]-1-prop-2-ynylguanidine;tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-[8-(8-carbamimidamidooctylamino)octyl]-1-prop-2-ynylguanidine;tris(2,2,2-trifluoroacetic acid) (CID 176541692) is 2-[8-(8-carbamimidamidooctylamino)octyl]-1-prop-2-ynylguanidine;tris(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-[8-(8-carbamimidamidooctylamino)octyl]-1-prop-2-ynylguanidine;tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-[8-(8-carbamimidamidooctylamino)octyl]-1-prop-2-ynylguanidine;tris(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[H]/N=C(\N)NCCCCCCCCNCCCCCCCC/N=C(\N)NCC#C.

What is the InChIKey of 2-[8-(8-carbamimidamidooctylamino)octyl]-1-prop-2-ynylguanidine;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is NOMMTCKIODZFRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H43N7.3C2HF3O2/c1-2-15-27-21(24)28-19-14-10-6-4-8-12-17-25-16-11-7-3-5-9-13-18-26-20(22)23;3*3-2(4,5)1(6)7/h1,25H,3-19H2,(H4,22,23,26)(H3,24,27,28);3*(H,6,7).

What are the key properties of 2-[8-(8-carbamimidamidooctylamino)octyl]-1-prop-2-ynylguanidine;tris(2,2,2-trifluoroacetic acid)?

2-[8-(8-carbamimidamidooctylamino)octyl]-1-prop-2-ynylguanidine;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 735.69 g/mol, XLogP of 4.18, 19 rotatable bonds, 9 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-(8-carbamimidamidooctylamino)octyl]-1-prop-2-ynylguanidine;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 176541692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).