dimethyl-(oxan-4-yl)-[[4-[[3-(4-piperidin-1-ylphenyl)-8,9-dihydro-7H-benzo[7]annulene-6-carbonyl]amino]phenyl]methyl]azanium iodide

C37H46IN3O2 — CID 10747204

About dimethyl-(oxan-4-yl)-[[4-[[3-(4-piperidin-1-ylphenyl)-8,9-dihydro-7H-benzo[7]annulene-6-carbonyl]amino]phenyl]methyl]azanium iodide

dimethyl-(oxan-4-yl)-[[4-[[3-(4-piperidin-1-ylphenyl)-8,9-dihydro-7H-benzo[7]annulene-6-carbonyl]amino]phenyl]methyl]azanium iodide (PubChem CID 10747204) has the molecular formula C37H46IN3O2 and a molecular weight of 691.70 g/mol. Its IUPAC name is dimethyl-(oxan-4-yl)-[[4-[[3-(4-piperidin-1-ylphenyl)-8,9-dihydro-7H-benzo[7]annulene-6-carbonyl]amino]phenyl]methyl]azanium iodide.

Molecular Properties

• Compound Name: dimethyl-(oxan-4-yl)-[[4-[[3-(4-piperidin-1-ylphenyl)-8,9-dihydro-7H-benzo[7]annulene-6-carbonyl]amino]phenyl]methyl]azanium iodide
• PubChem CID: 10747204
• Molecular Formula: C37H46IN3O2
• Molecular Weight: 691.70 g/mol
• Exact Mass: 691.26
• IUPAC Name: dimethyl-(oxan-4-yl)-[[4-[[3-(4-piperidin-1-ylphenyl)-8,9-dihydro-7H-benzo[7]annulene-6-carbonyl]amino]phenyl]methyl]azanium iodide
• SMILES: C[N+](C)(Cc1ccc(NC(=O)C2=Cc3cc(-c4ccc(N5CCCCC5)cc4)ccc3CCC2)cc1)C1CCOCC1.[I-]
• InChI: InChI=1S/C37H45N3O2.HI/c1-40(2,36-19-23-42-24-20-36)27-28-9-15-34(16-10-28)38-37(41)32-8-6-7-29-11-12-31(25-33(29)26-32)30-13-17-35(18-14-30)39-21-4-3-5-22-39;/h9-18,25-26,36H,3-8,19-24,27H2,1-2H3;1H
• InChIKey: ZZSXKIWFFCUSFJ-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	691.70
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl-(oxan-4-yl)-[[4-[[3-(4-piperidin-1-ylphenyl)-8,9-dihydro-7H-benzo[7]annulene-6-carbonyl]amino]phenyl]methyl]azanium iodide?

The IUPAC name of dimethyl-(oxan-4-yl)-[[4-[[3-(4-piperidin-1-ylphenyl)-8,9-dihydro-7H-benzo[7]annulene-6-carbonyl]amino]phenyl]methyl]azanium iodide (CID 10747204) is dimethyl-(oxan-4-yl)-[[4-[[3-(4-piperidin-1-ylphenyl)-8,9-dihydro-7H-benzo[7]annulene-6-carbonyl]amino]phenyl]methyl]azanium iodide.

What is the SMILES notation for dimethyl-(oxan-4-yl)-[[4-[[3-(4-piperidin-1-ylphenyl)-8,9-dihydro-7H-benzo[7]annulene-6-carbonyl]amino]phenyl]methyl]azanium iodide?

The canonical SMILES for dimethyl-(oxan-4-yl)-[[4-[[3-(4-piperidin-1-ylphenyl)-8,9-dihydro-7H-benzo[7]annulene-6-carbonyl]amino]phenyl]methyl]azanium iodide is C[N+](C)(Cc1ccc(NC(=O)C2=Cc3cc(-c4ccc(N5CCCCC5)cc4)ccc3CCC2)cc1)C1CCOCC1.[I-].

What is the InChIKey of dimethyl-(oxan-4-yl)-[[4-[[3-(4-piperidin-1-ylphenyl)-8,9-dihydro-7H-benzo[7]annulene-6-carbonyl]amino]phenyl]methyl]azanium iodide?

The InChIKey is ZZSXKIWFFCUSFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45N3O2.HI/c1-40(2,36-19-23-42-24-20-36)27-28-9-15-34(16-10-28)38-37(41)32-8-6-7-29-11-12-31(25-33(29)26-32)30-13-17-35(18-14-30)39-21-4-3-5-22-39;/h9-18,25-26,36H,3-8,19-24,27H2,1-2H3;1H.

What are the key properties of dimethyl-(oxan-4-yl)-[[4-[[3-(4-piperidin-1-ylphenyl)-8,9-dihydro-7H-benzo[7]annulene-6-carbonyl]amino]phenyl]methyl]azanium iodide?

dimethyl-(oxan-4-yl)-[[4-[[3-(4-piperidin-1-ylphenyl)-8,9-dihydro-7H-benzo[7]annulene-6-carbonyl]amino]phenyl]methyl]azanium iodide has a molecular weight of 691.70 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl-(oxan-4-yl)-[[4-[[3-(4-piperidin-1-ylphenyl)-8,9-dihydro-7H-benzo[7]annulene-6-carbonyl]amino]phenyl]methyl]azanium iodide is sourced from PubChem (CID 10747204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).