N'-[9-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]nonyl]-N-(4,4,5,5,5-pentafluoropentylamino)methanimidamide;hydrochloride

C31H43ClF5N3O3 — CID 142638053

About N'-[9-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]nonyl]-N-(4,4,5,5,5-pentafluoropentylamino)methanimidamide;hydrochloride

N'-[9-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]nonyl]-N-(4,4,5,5,5-pentafluoropentylamino)methanimidamide;hydrochloride (PubChem CID 142638053) has the molecular formula C31H43ClF5N3O3 and a molecular weight of 636.15 g/mol. Its IUPAC name is N'-[9-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]nonyl]-N-(4,4,5,5,5-pentafluoropentylamino)methanimidamide;hydrochloride.

Molecular Properties

• Compound Name: N'-[9-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]nonyl]-N-(4,4,5,5,5-pentafluoropentylamino)methanimidamide;hydrochloride
• PubChem CID: 142638053
• Molecular Formula: C31H43ClF5N3O3
• Molecular Weight: 636.15 g/mol
• Exact Mass: 635.29
• IUPAC Name: N'-[9-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]nonyl]-N-(4,4,5,5,5-pentafluoropentylamino)methanimidamide;hydrochloride
• SMILES: CC1(c2ccc(O)cc2)COc2cc(O)ccc2C1CCCCCCCCC/N=C/NNCCCC(F)(F)C(F)(F)F.Cl
• InChI: InChI=1S/C31H42F5N3O3.ClH/c1-29(23-11-13-24(40)14-12-23)21-42-28-20-25(41)15-16-26(28)27(29)10-7-5-3-2-4-6-8-18-37-22-39-38-19-9-17-30(32,33)31(34,35)36;/h11-16,20,22,27,38,40-41H,2-10,17-19,21H2,1H3,(H,37,39);1H
• InChIKey: STUCMLIPIZXLRS-UHFFFAOYSA-N
• XLogP: 8.17
• TPSA: 86.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.15
LogP ≤ 5	8.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[9-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]nonyl]-N-(4,4,5,5,5-pentafluoropentylamino)methanimidamide;hydrochloride?

The IUPAC name of N'-[9-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]nonyl]-N-(4,4,5,5,5-pentafluoropentylamino)methanimidamide;hydrochloride (CID 142638053) is N'-[9-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]nonyl]-N-(4,4,5,5,5-pentafluoropentylamino)methanimidamide;hydrochloride.

What is the SMILES notation for N'-[9-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]nonyl]-N-(4,4,5,5,5-pentafluoropentylamino)methanimidamide;hydrochloride?

The canonical SMILES for N'-[9-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]nonyl]-N-(4,4,5,5,5-pentafluoropentylamino)methanimidamide;hydrochloride is CC1(c2ccc(O)cc2)COc2cc(O)ccc2C1CCCCCCCCC/N=C/NNCCCC(F)(F)C(F)(F)F.Cl.

What is the InChIKey of N'-[9-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]nonyl]-N-(4,4,5,5,5-pentafluoropentylamino)methanimidamide;hydrochloride?

The InChIKey is STUCMLIPIZXLRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42F5N3O3.ClH/c1-29(23-11-13-24(40)14-12-23)21-42-28-20-25(41)15-16-26(28)27(29)10-7-5-3-2-4-6-8-18-37-22-39-38-19-9-17-30(32,33)31(34,35)36;/h11-16,20,22,27,38,40-41H,2-10,17-19,21H2,1H3,(H,37,39);1H.

What are the key properties of N'-[9-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]nonyl]-N-(4,4,5,5,5-pentafluoropentylamino)methanimidamide;hydrochloride?

N'-[9-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]nonyl]-N-(4,4,5,5,5-pentafluoropentylamino)methanimidamide;hydrochloride has a molecular weight of 636.15 g/mol, XLogP of 8.17, 17 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[9-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]nonyl]-N-(4,4,5,5,5-pentafluoropentylamino)methanimidamide;hydrochloride is sourced from PubChem (CID 142638053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).