[4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-hydroxyindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid

C31H31F6N5O6 — CID 86757724

About [4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-hydroxyindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid

[4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-hydroxyindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid (PubChem CID 86757724) has the molecular formula C31H31F6N5O6 and a molecular weight of 683.61 g/mol. Its IUPAC name is [4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-hydroxyindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-hydroxyindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid
• PubChem CID: 86757724
• Molecular Formula: C31H31F6N5O6
• Molecular Weight: 683.61 g/mol
• Exact Mass: 683.22
• IUPAC Name: [4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-hydroxyindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F.[H]/N=C(\N)c1cccc(Cn2c(C(=O)NCc3ccc([N+](C)(C)C)cc3)cc3cc(O)ccc32)c1
• InChI: InChI=1S/C27H29N5O2.2C2HF3O2/c1-32(2,3)22-9-7-18(8-10-22)16-30-27(34)25-15-21-14-23(33)11-12-24(21)31(25)17-19-5-4-6-20(13-19)26(28)29;2*3-2(4,5)1(6)7/h4-15H,16-17H2,1-3H3,(H4-,28,29,30,33,34);2*(H,6,7)
• InChIKey: HHGOIRDVUUXPMK-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 181.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	683.61
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-hydroxyindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid?

The IUPAC name of [4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-hydroxyindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid (CID 86757724) is [4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-hydroxyindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for [4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-hydroxyindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid?

The canonical SMILES for [4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-hydroxyindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F.[H]/N=C(\N)c1cccc(Cn2c(C(=O)NCc3ccc([N+](C)(C)C)cc3)cc3cc(O)ccc32)c1.

What is the InChIKey of [4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-hydroxyindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid?

The InChIKey is HHGOIRDVUUXPMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O2.2C2HF3O2/c1-32(2,3)22-9-7-18(8-10-22)16-30-27(34)25-15-21-14-23(33)11-12-24(21)31(25)17-19-5-4-6-20(13-19)26(28)29;2*3-2(4,5)1(6)7/h4-15H,16-17H2,1-3H3,(H4-,28,29,30,33,34);2*(H,6,7).

What are the key properties of [4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-hydroxyindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid?

[4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-hydroxyindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid has a molecular weight of 683.61 g/mol, XLogP of 3.74, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-hydroxyindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 86757724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).