[2-[(2S)-4'-carboxy-4'-(3-chloroanilino)-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[1,2-dihydroindene-3,1'-cyclohexane]-5-yl]oxyethylhydrazinylidene]-methylazanium

C38H49ClN5O4+ — CID 170713801

About [2-[(2S)-4'-carboxy-4'-(3-chloroanilino)-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[1,2-dihydroindene-3,1'-cyclohexane]-5-yl]oxyethylhydrazinylidene]-methylazanium

[2-[(2S)-4'-carboxy-4'-(3-chloroanilino)-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[1,2-dihydroindene-3,1'-cyclohexane]-5-yl]oxyethylhydrazinylidene]-methylazanium (PubChem CID 170713801) has the molecular formula C38H49ClN5O4+ and a molecular weight of 675.29 g/mol. Its IUPAC name is [2-[(2S)-4'-carboxy-4'-(3-chloroanilino)-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[1,2-dihydroindene-3,1'-cyclohexane]-5-yl]oxyethylhydrazinylidene]-methylazanium.

Molecular Properties

• Compound Name: [2-[(2S)-4'-carboxy-4'-(3-chloroanilino)-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[1,2-dihydroindene-3,1'-cyclohexane]-5-yl]oxyethylhydrazinylidene]-methylazanium
• PubChem CID: 170713801
• Molecular Formula: C38H49ClN5O4+
• Molecular Weight: 675.29 g/mol
• Exact Mass: 674.35
• IUPAC Name: [2-[(2S)-4'-carboxy-4'-(3-chloroanilino)-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[1,2-dihydroindene-3,1'-cyclohexane]-5-yl]oxyethylhydrazinylidene]-methylazanium
• SMILES: C/[NH+]=N/NCCOc1ccc2c(c1)C1(CCC(Nc3cccc(Cl)c3)(C(=O)O)CC1)[C@@H](C[C@@H](C)COc1ccnc3c1[C@H](C)CCC3)C2
• InChI: InChI=1S/C38H48ClN5O4/c1-25(24-48-34-12-17-41-33-9-4-6-26(2)35(33)34)20-28-21-27-10-11-31(47-19-18-42-44-40-3)23-32(27)37(28)13-15-38(16-14-37,36(45)46)43-30-8-5-7-29(39)22-30/h5,7-8,10-12,17,22-23,25-26,28,43H,4,6,9,13-16,18-21,24H2,1-3H3,(H,40,42)(H,45,46)/p+1/t25-,26-,28+,37?,38?/m1/s1
• InChIKey: GJHHYMLLIFRYPS-WHJANYEPSA-O
• XLogP: 6.25
• TPSA: 119.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.29
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(2S)-4'-carboxy-4'-(3-chloroanilino)-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[1,2-dihydroindene-3,1'-cyclohexane]-5-yl]oxyethylhydrazinylidene]-methylazanium?

The IUPAC name of [2-[(2S)-4'-carboxy-4'-(3-chloroanilino)-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[1,2-dihydroindene-3,1'-cyclohexane]-5-yl]oxyethylhydrazinylidene]-methylazanium (CID 170713801) is [2-[(2S)-4'-carboxy-4'-(3-chloroanilino)-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[1,2-dihydroindene-3,1'-cyclohexane]-5-yl]oxyethylhydrazinylidene]-methylazanium.

What is the SMILES notation for [2-[(2S)-4'-carboxy-4'-(3-chloroanilino)-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[1,2-dihydroindene-3,1'-cyclohexane]-5-yl]oxyethylhydrazinylidene]-methylazanium?

The canonical SMILES for [2-[(2S)-4'-carboxy-4'-(3-chloroanilino)-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[1,2-dihydroindene-3,1'-cyclohexane]-5-yl]oxyethylhydrazinylidene]-methylazanium is C/[NH+]=N/NCCOc1ccc2c(c1)C1(CCC(Nc3cccc(Cl)c3)(C(=O)O)CC1)[C@@H](C[C@@H](C)COc1ccnc3c1[C@H](C)CCC3)C2.

What is the InChIKey of [2-[(2S)-4'-carboxy-4'-(3-chloroanilino)-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[1,2-dihydroindene-3,1'-cyclohexane]-5-yl]oxyethylhydrazinylidene]-methylazanium?

The InChIKey is GJHHYMLLIFRYPS-WHJANYEPSA-O. The full InChI is InChI=1S/C38H48ClN5O4/c1-25(24-48-34-12-17-41-33-9-4-6-26(2)35(33)34)20-28-21-27-10-11-31(47-19-18-42-44-40-3)23-32(27)37(28)13-15-38(16-14-37,36(45)46)43-30-8-5-7-29(39)22-30/h5,7-8,10-12,17,22-23,25-26,28,43H,4,6,9,13-16,18-21,24H2,1-3H3,(H,40,42)(H,45,46)/p+1/t25-,26-,28+,37?,38?/m1/s1.

What are the key properties of [2-[(2S)-4'-carboxy-4'-(3-chloroanilino)-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[1,2-dihydroindene-3,1'-cyclohexane]-5-yl]oxyethylhydrazinylidene]-methylazanium?

[2-[(2S)-4'-carboxy-4'-(3-chloroanilino)-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[1,2-dihydroindene-3,1'-cyclohexane]-5-yl]oxyethylhydrazinylidene]-methylazanium has a molecular weight of 675.29 g/mol, XLogP of 6.25, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(2S)-4'-carboxy-4'-(3-chloroanilino)-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[1,2-dihydroindene-3,1'-cyclohexane]-5-yl]oxyethylhydrazinylidene]-methylazanium is sourced from PubChem (CID 170713801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).