hydroxy-[2-[4-[1-[2-[hydroxy(oxido)phosphanyl]ethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl]phosphinite

C14H18N2O4P2 — CID 101236739

About hydroxy-[2-[4-[1-[2-[hydroxy(oxido)phosphanyl]ethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl]phosphinite

hydroxy-[2-[4-[1-[2-[hydroxy(oxido)phosphanyl]ethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl]phosphinite (PubChem CID 101236739) has the molecular formula C14H18N2O4P2 and a molecular weight of 340.26 g/mol. Its IUPAC name is hydroxy-[2-[4-[1-[2-[hydroxy(oxido)phosphanyl]ethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl]phosphinite.

Molecular Properties

• Compound Name: hydroxy-[2-[4-[1-[2-[hydroxy(oxido)phosphanyl]ethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl]phosphinite
• PubChem CID: 101236739
• Molecular Formula: C14H18N2O4P2
• Molecular Weight: 340.26 g/mol
• Exact Mass: 340.07
• IUPAC Name: hydroxy-[2-[4-[1-[2-[hydroxy(oxido)phosphanyl]ethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl]phosphinite
• SMILES: [O-]P(O)CC[n+]1ccc(-c2cc[n+](CCP([O-])O)cc2)cc1
• InChI: InChI=1S/C14H18N2O4P2/c17-21(18)11-9-15-5-1-13(2-6-15)14-3-7-16(8-4-14)10-12-22(19)20/h1-8,17,19H,9-12H2
• InChIKey: BHBKTNKBPYCNNU-UHFFFAOYSA-N
• XLogP: -0.74
• TPSA: 94.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	340.26
LogP ≤ 5	-0.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of hydroxy-[2-[4-[1-[2-[hydroxy(oxido)phosphanyl]ethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl]phosphinite?

The IUPAC name of hydroxy-[2-[4-[1-[2-[hydroxy(oxido)phosphanyl]ethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl]phosphinite (CID 101236739) is hydroxy-[2-[4-[1-[2-[hydroxy(oxido)phosphanyl]ethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl]phosphinite.

What is the SMILES notation for hydroxy-[2-[4-[1-[2-[hydroxy(oxido)phosphanyl]ethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl]phosphinite?

The canonical SMILES for hydroxy-[2-[4-[1-[2-[hydroxy(oxido)phosphanyl]ethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl]phosphinite is [O-]P(O)CC[n+]1ccc(-c2cc[n+](CCP([O-])O)cc2)cc1.

What is the InChIKey of hydroxy-[2-[4-[1-[2-[hydroxy(oxido)phosphanyl]ethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl]phosphinite?

The InChIKey is BHBKTNKBPYCNNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4P2/c17-21(18)11-9-15-5-1-13(2-6-15)14-3-7-16(8-4-14)10-12-22(19)20/h1-8,17,19H,9-12H2.

What are the key properties of hydroxy-[2-[4-[1-[2-[hydroxy(oxido)phosphanyl]ethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl]phosphinite?

hydroxy-[2-[4-[1-[2-[hydroxy(oxido)phosphanyl]ethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl]phosphinite has a molecular weight of 340.26 g/mol, XLogP of -0.74, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for hydroxy-[2-[4-[1-[2-[hydroxy(oxido)phosphanyl]ethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl]phosphinite is sourced from PubChem (CID 101236739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).