[4-[[[1-[(3-carbamimidoylphenyl)methyl]-4-phenylmethoxyindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium;iodide;hydroiodide

C34H37I2N5O2 — CID 18327665

About [4-[[[1-[(3-carbamimidoylphenyl)methyl]-4-phenylmethoxyindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium;iodide;hydroiodide

[4-[[[1-[(3-carbamimidoylphenyl)methyl]-4-phenylmethoxyindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium;iodide;hydroiodide (PubChem CID 18327665) has the molecular formula C34H37I2N5O2 and a molecular weight of 801.51 g/mol. Its IUPAC name is [4-[[[1-[(3-carbamimidoylphenyl)methyl]-4-phenylmethoxyindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium;iodide;hydroiodide.

Molecular Properties

• Compound Name: [4-[[[1-[(3-carbamimidoylphenyl)methyl]-4-phenylmethoxyindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium;iodide;hydroiodide
• PubChem CID: 18327665
• Molecular Formula: C34H37I2N5O2
• Molecular Weight: 801.51 g/mol
• Exact Mass: 801.10
• IUPAC Name: [4-[[[1-[(3-carbamimidoylphenyl)methyl]-4-phenylmethoxyindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium;iodide;hydroiodide
• SMILES: I.[H]/N=C(\N)c1cccc(Cn2c(C(=O)NCc3ccc([N+](C)(C)C)cc3)cc3c(OCc4ccccc4)cccc32)c1.[I-]
• InChI: InChI=1S/C34H35N5O2.2HI/c1-39(2,3)28-17-15-24(16-18-28)21-37-34(40)31-20-29-30(38(31)22-26-11-7-12-27(19-26)33(35)36)13-8-14-32(29)41-23-25-9-5-4-6-10-25;;/h4-20H,21-23H2,1-3H3,(H3-,35,36,37,40);2*1H
• InChIKey: BFTHYINBOQZNFU-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 93.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	801.51
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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': 'iodine', '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]-4-phenylmethoxyindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium;iodide;hydroiodide?

The IUPAC name of [4-[[[1-[(3-carbamimidoylphenyl)methyl]-4-phenylmethoxyindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium;iodide;hydroiodide (CID 18327665) is [4-[[[1-[(3-carbamimidoylphenyl)methyl]-4-phenylmethoxyindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium;iodide;hydroiodide.

What is the SMILES notation for [4-[[[1-[(3-carbamimidoylphenyl)methyl]-4-phenylmethoxyindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium;iodide;hydroiodide?

The canonical SMILES for [4-[[[1-[(3-carbamimidoylphenyl)methyl]-4-phenylmethoxyindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium;iodide;hydroiodide is I.[H]/N=C(\N)c1cccc(Cn2c(C(=O)NCc3ccc([N+](C)(C)C)cc3)cc3c(OCc4ccccc4)cccc32)c1.[I-].

What is the InChIKey of [4-[[[1-[(3-carbamimidoylphenyl)methyl]-4-phenylmethoxyindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium;iodide;hydroiodide?

The InChIKey is BFTHYINBOQZNFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N5O2.2HI/c1-39(2,3)28-17-15-24(16-18-28)21-37-34(40)31-20-29-30(38(31)22-26-11-7-12-27(19-26)33(35)36)13-8-14-32(29)41-23-25-9-5-4-6-10-25;;/h4-20H,21-23H2,1-3H3,(H3-,35,36,37,40);2*1H.

What are the key properties of [4-[[[1-[(3-carbamimidoylphenyl)methyl]-4-phenylmethoxyindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium;iodide;hydroiodide?

[4-[[[1-[(3-carbamimidoylphenyl)methyl]-4-phenylmethoxyindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium;iodide;hydroiodide has a molecular weight of 801.51 g/mol, XLogP of 3.30, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[[1-[(3-carbamimidoylphenyl)methyl]-4-phenylmethoxyindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium;iodide;hydroiodide is sourced from PubChem (CID 18327665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).