4-(hydroxymethyl)-2-methyl-6,6,9,9-tetraphenyl-5,7,8,10-tetrahydro-[1,4]diphosphocino[6,7-b]pyridine-6,9-diium-3-ol;dichloride;hydrochloride

C35H36Cl3NO2P2 — CID 72697780

About 4-(hydroxymethyl)-2-methyl-6,6,9,9-tetraphenyl-5,7,8,10-tetrahydro-[1,4]diphosphocino[6,7-b]pyridine-6,9-diium-3-ol;dichloride;hydrochloride

4-(hydroxymethyl)-2-methyl-6,6,9,9-tetraphenyl-5,7,8,10-tetrahydro-[1,4]diphosphocino[6,7-b]pyridine-6,9-diium-3-ol;dichloride;hydrochloride (PubChem CID 72697780) has the molecular formula C35H36Cl3NO2P2 and a molecular weight of 670.99 g/mol. Its IUPAC name is 4-(hydroxymethyl)-2-methyl-6,6,9,9-tetraphenyl-5,7,8,10-tetrahydro-[1,4]diphosphocino[6,7-b]pyridine-6,9-diium-3-ol;dichloride;hydrochloride.

Molecular Properties

• Compound Name: 4-(hydroxymethyl)-2-methyl-6,6,9,9-tetraphenyl-5,7,8,10-tetrahydro-[1,4]diphosphocino[6,7-b]pyridine-6,9-diium-3-ol;dichloride;hydrochloride
• PubChem CID: 72697780
• Molecular Formula: C35H36Cl3NO2P2
• Molecular Weight: 670.99 g/mol
• Exact Mass: 669.13
• IUPAC Name: 4-(hydroxymethyl)-2-methyl-6,6,9,9-tetraphenyl-5,7,8,10-tetrahydro-[1,4]diphosphocino[6,7-b]pyridine-6,9-diium-3-ol;dichloride;hydrochloride
• SMILES: Cc1nc2c(c(CO)c1O)C[P+](c1ccccc1)(c1ccccc1)CC[P+](c1ccccc1)(c1ccccc1)C2.Cl.[Cl-].[Cl-]
• InChI: InChI=1S/C35H34NO2P2.3ClH/c1-27-35(38)32(24-37)33-25-39(28-14-6-2-7-15-28,29-16-8-3-9-17-29)22-23-40(26-34(33)36-27,30-18-10-4-11-19-30)31-20-12-5-13-21-31;;;/h2-21,37H,22-26H2,1H3;3*1H/q+1;;;/p-1
• InChIKey: VZQDCDYQBJRIGG-UHFFFAOYSA-M
• XLogP: 0.37
• TPSA: 53.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	670.99
LogP ≤ 5	0.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)-2-methyl-6,6,9,9-tetraphenyl-5,7,8,10-tetrahydro-[1,4]diphosphocino[6,7-b]pyridine-6,9-diium-3-ol;dichloride;hydrochloride?

The IUPAC name of 4-(hydroxymethyl)-2-methyl-6,6,9,9-tetraphenyl-5,7,8,10-tetrahydro-[1,4]diphosphocino[6,7-b]pyridine-6,9-diium-3-ol;dichloride;hydrochloride (CID 72697780) is 4-(hydroxymethyl)-2-methyl-6,6,9,9-tetraphenyl-5,7,8,10-tetrahydro-[1,4]diphosphocino[6,7-b]pyridine-6,9-diium-3-ol;dichloride;hydrochloride.

What is the SMILES notation for 4-(hydroxymethyl)-2-methyl-6,6,9,9-tetraphenyl-5,7,8,10-tetrahydro-[1,4]diphosphocino[6,7-b]pyridine-6,9-diium-3-ol;dichloride;hydrochloride?

The canonical SMILES for 4-(hydroxymethyl)-2-methyl-6,6,9,9-tetraphenyl-5,7,8,10-tetrahydro-[1,4]diphosphocino[6,7-b]pyridine-6,9-diium-3-ol;dichloride;hydrochloride is Cc1nc2c(c(CO)c1O)C[P+](c1ccccc1)(c1ccccc1)CC[P+](c1ccccc1)(c1ccccc1)C2.Cl.[Cl-].[Cl-].

What is the InChIKey of 4-(hydroxymethyl)-2-methyl-6,6,9,9-tetraphenyl-5,7,8,10-tetrahydro-[1,4]diphosphocino[6,7-b]pyridine-6,9-diium-3-ol;dichloride;hydrochloride?

The InChIKey is VZQDCDYQBJRIGG-UHFFFAOYSA-M. The full InChI is InChI=1S/C35H34NO2P2.3ClH/c1-27-35(38)32(24-37)33-25-39(28-14-6-2-7-15-28,29-16-8-3-9-17-29)22-23-40(26-34(33)36-27,30-18-10-4-11-19-30)31-20-12-5-13-21-31;;;/h2-21,37H,22-26H2,1H3;3*1H/q+1;;;/p-1.

What are the key properties of 4-(hydroxymethyl)-2-methyl-6,6,9,9-tetraphenyl-5,7,8,10-tetrahydro-[1,4]diphosphocino[6,7-b]pyridine-6,9-diium-3-ol;dichloride;hydrochloride?

4-(hydroxymethyl)-2-methyl-6,6,9,9-tetraphenyl-5,7,8,10-tetrahydro-[1,4]diphosphocino[6,7-b]pyridine-6,9-diium-3-ol;dichloride;hydrochloride has a molecular weight of 670.99 g/mol, XLogP of 0.37, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(hydroxymethyl)-2-methyl-6,6,9,9-tetraphenyl-5,7,8,10-tetrahydro-[1,4]diphosphocino[6,7-b]pyridine-6,9-diium-3-ol;dichloride;hydrochloride is sourced from PubChem (CID 72697780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).