benzyl-[4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-fluoroindole-2-carbonyl]amino]methyl]phenyl]-dimethylazanium;chloride;hydrochloride

C33H34Cl2FN5O — CID 18327596

About benzyl-[4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-fluoroindole-2-carbonyl]amino]methyl]phenyl]-dimethylazanium;chloride;hydrochloride

benzyl-[4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-fluoroindole-2-carbonyl]amino]methyl]phenyl]-dimethylazanium;chloride;hydrochloride (PubChem CID 18327596) has the molecular formula C33H34Cl2FN5O and a molecular weight of 606.57 g/mol. Its IUPAC name is benzyl-[4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-fluoroindole-2-carbonyl]amino]methyl]phenyl]-dimethylazanium;chloride;hydrochloride.

Molecular Properties

• Compound Name: benzyl-[4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-fluoroindole-2-carbonyl]amino]methyl]phenyl]-dimethylazanium;chloride;hydrochloride
• PubChem CID: 18327596
• Molecular Formula: C33H34Cl2FN5O
• Molecular Weight: 606.57 g/mol
• Exact Mass: 605.21
• IUPAC Name: benzyl-[4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-fluoroindole-2-carbonyl]amino]methyl]phenyl]-dimethylazanium;chloride;hydrochloride
• SMILES: Cl.[Cl-].[H]/N=C(\N)c1cccc(Cn2c(C(=O)NCc3ccc([N+](C)(C)Cc4ccccc4)cc3)cc3cc(F)ccc32)c1
• InChI: InChI=1S/C33H32FN5O.2ClH/c1-39(2,22-24-7-4-3-5-8-24)29-14-11-23(12-15-29)20-37-33(40)31-19-27-18-28(34)13-16-30(27)38(31)21-25-9-6-10-26(17-25)32(35)36;;/h3-19H,20-22H2,1-2H3,(H3-,35,36,37,40);2*1H
• InChIKey: SPHAROZJZSMLSP-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 83.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.57
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

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 benzyl-[4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-fluoroindole-2-carbonyl]amino]methyl]phenyl]-dimethylazanium;chloride;hydrochloride?

The IUPAC name of benzyl-[4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-fluoroindole-2-carbonyl]amino]methyl]phenyl]-dimethylazanium;chloride;hydrochloride (CID 18327596) is benzyl-[4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-fluoroindole-2-carbonyl]amino]methyl]phenyl]-dimethylazanium;chloride;hydrochloride.

What is the SMILES notation for benzyl-[4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-fluoroindole-2-carbonyl]amino]methyl]phenyl]-dimethylazanium;chloride;hydrochloride?

The canonical SMILES for benzyl-[4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-fluoroindole-2-carbonyl]amino]methyl]phenyl]-dimethylazanium;chloride;hydrochloride is Cl.[Cl-].[H]/N=C(\N)c1cccc(Cn2c(C(=O)NCc3ccc([N+](C)(C)Cc4ccccc4)cc3)cc3cc(F)ccc32)c1.

What is the InChIKey of benzyl-[4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-fluoroindole-2-carbonyl]amino]methyl]phenyl]-dimethylazanium;chloride;hydrochloride?

The InChIKey is SPHAROZJZSMLSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32FN5O.2ClH/c1-39(2,22-24-7-4-3-5-8-24)29-14-11-23(12-15-29)20-37-33(40)31-19-27-18-28(34)13-16-30(27)38(31)21-25-9-6-10-26(17-25)32(35)36;;/h3-19H,20-22H2,1-2H3,(H3-,35,36,37,40);2*1H.

What are the key properties of benzyl-[4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-fluoroindole-2-carbonyl]amino]methyl]phenyl]-dimethylazanium;chloride;hydrochloride?

benzyl-[4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-fluoroindole-2-carbonyl]amino]methyl]phenyl]-dimethylazanium;chloride;hydrochloride has a molecular weight of 606.57 g/mol, XLogP of 3.24, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl-[4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-fluoroindole-2-carbonyl]amino]methyl]phenyl]-dimethylazanium;chloride;hydrochloride is sourced from PubChem (CID 18327596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).