[4-[[2-[(4-aminocyclohexyl)carbamoyl]-6-carbamimidoylindol-1-yl]methyl]naphthalen-2-yl] 4-methylbenzenesulfonate

C34H35N5O4S — CID 167340916

About [4-[[2-[(4-aminocyclohexyl)carbamoyl]-6-carbamimidoylindol-1-yl]methyl]naphthalen-2-yl] 4-methylbenzenesulfonate

[4-[[2-[(4-aminocyclohexyl)carbamoyl]-6-carbamimidoylindol-1-yl]methyl]naphthalen-2-yl] 4-methylbenzenesulfonate (PubChem CID 167340916) has the molecular formula C34H35N5O4S and a molecular weight of 609.75 g/mol. Its IUPAC name is [4-[[2-[(4-aminocyclohexyl)carbamoyl]-6-carbamimidoylindol-1-yl]methyl]naphthalen-2-yl] 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: [4-[[2-[(4-aminocyclohexyl)carbamoyl]-6-carbamimidoylindol-1-yl]methyl]naphthalen-2-yl] 4-methylbenzenesulfonate
• PubChem CID: 167340916
• Molecular Formula: C34H35N5O4S
• Molecular Weight: 609.75 g/mol
• Exact Mass: 609.24
• IUPAC Name: [4-[[2-[(4-aminocyclohexyl)carbamoyl]-6-carbamimidoylindol-1-yl]methyl]naphthalen-2-yl] 4-methylbenzenesulfonate
• SMILES: [H]/N=C(\N)c1ccc2cc(C(=O)NC3CCC(N)CC3)n(Cc3cc(OS(=O)(=O)c4ccc(C)cc4)cc4ccccc34)c2c1
• InChI: InChI=1S/C34H35N5O4S/c1-21-6-14-29(15-7-21)44(41,42)43-28-16-22-4-2-3-5-30(22)25(17-28)20-39-31-19-24(33(36)37)9-8-23(31)18-32(39)34(40)38-27-12-10-26(35)11-13-27/h2-9,14-19,26-27H,10-13,20,35H2,1H3,(H3,36,37)(H,38,40)
• InChIKey: OEFOXDFRTOWAAL-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 153.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.75
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[(4-aminocyclohexyl)carbamoyl]-6-carbamimidoylindol-1-yl]methyl]naphthalen-2-yl] 4-methylbenzenesulfonate?

The IUPAC name of [4-[[2-[(4-aminocyclohexyl)carbamoyl]-6-carbamimidoylindol-1-yl]methyl]naphthalen-2-yl] 4-methylbenzenesulfonate (CID 167340916) is [4-[[2-[(4-aminocyclohexyl)carbamoyl]-6-carbamimidoylindol-1-yl]methyl]naphthalen-2-yl] 4-methylbenzenesulfonate.

What is the SMILES notation for [4-[[2-[(4-aminocyclohexyl)carbamoyl]-6-carbamimidoylindol-1-yl]methyl]naphthalen-2-yl] 4-methylbenzenesulfonate?

The canonical SMILES for [4-[[2-[(4-aminocyclohexyl)carbamoyl]-6-carbamimidoylindol-1-yl]methyl]naphthalen-2-yl] 4-methylbenzenesulfonate is [H]/N=C(\N)c1ccc2cc(C(=O)NC3CCC(N)CC3)n(Cc3cc(OS(=O)(=O)c4ccc(C)cc4)cc4ccccc34)c2c1.

What is the InChIKey of [4-[[2-[(4-aminocyclohexyl)carbamoyl]-6-carbamimidoylindol-1-yl]methyl]naphthalen-2-yl] 4-methylbenzenesulfonate?

The InChIKey is OEFOXDFRTOWAAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N5O4S/c1-21-6-14-29(15-7-21)44(41,42)43-28-16-22-4-2-3-5-30(22)25(17-28)20-39-31-19-24(33(36)37)9-8-23(31)18-32(39)34(40)38-27-12-10-26(35)11-13-27/h2-9,14-19,26-27H,10-13,20,35H2,1H3,(H3,36,37)(H,38,40).

What are the key properties of [4-[[2-[(4-aminocyclohexyl)carbamoyl]-6-carbamimidoylindol-1-yl]methyl]naphthalen-2-yl] 4-methylbenzenesulfonate?

[4-[[2-[(4-aminocyclohexyl)carbamoyl]-6-carbamimidoylindol-1-yl]methyl]naphthalen-2-yl] 4-methylbenzenesulfonate has a molecular weight of 609.75 g/mol, XLogP of 5.20, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[2-[(4-aminocyclohexyl)carbamoyl]-6-carbamimidoylindol-1-yl]methyl]naphthalen-2-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 167340916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).