[4-[[4-[5-[1-[[4-(phosphonomethyl)phenyl]methyl]pyridin-1-ium-4-yl]-2-pyridinyl]pyridin-1-ium-1-yl]methyl]phenyl]methylphosphonic acid dibromide

C31H31Br2N3O6P2 — CID 159591586

About [4-[[4-[5-[1-[[4-(phosphonomethyl)phenyl]methyl]pyridin-1-ium-4-yl]-2-pyridinyl]pyridin-1-ium-1-yl]methyl]phenyl]methylphosphonic acid dibromide

[4-[[4-[5-[1-[[4-(phosphonomethyl)phenyl]methyl]pyridin-1-ium-4-yl]-2-pyridinyl]pyridin-1-ium-1-yl]methyl]phenyl]methylphosphonic acid dibromide (PubChem CID 159591586) has the molecular formula C31H31Br2N3O6P2 and a molecular weight of 763.36 g/mol. Its IUPAC name is [4-[[4-[5-[1-[[4-(phosphonomethyl)phenyl]methyl]pyridin-1-ium-4-yl]-2-pyridinyl]pyridin-1-ium-1-yl]methyl]phenyl]methylphosphonic acid dibromide.

Molecular Properties

• Compound Name: [4-[[4-[5-[1-[[4-(phosphonomethyl)phenyl]methyl]pyridin-1-ium-4-yl]-2-pyridinyl]pyridin-1-ium-1-yl]methyl]phenyl]methylphosphonic acid dibromide
• PubChem CID: 159591586
• Molecular Formula: C31H31Br2N3O6P2
• Molecular Weight: 763.36 g/mol
• Exact Mass: 761.01
• IUPAC Name: [4-[[4-[5-[1-[[4-(phosphonomethyl)phenyl]methyl]pyridin-1-ium-4-yl]-2-pyridinyl]pyridin-1-ium-1-yl]methyl]phenyl]methylphosphonic acid dibromide
• SMILES: O=P(O)(O)Cc1ccc(C[n+]2ccc(-c3ccc(-c4cc[n+](Cc5ccc(CP(=O)(O)O)cc5)cc4)nc3)cc2)cc1.[Br-].[Br-]
• InChI: InChI=1S/C31H29N3O6P2.2BrH/c35-41(36,37)22-26-5-1-24(2-6-26)20-33-15-11-28(12-16-33)30-9-10-31(32-19-30)29-13-17-34(18-14-29)21-25-3-7-27(8-4-25)23-42(38,39)40;;/h1-19H,20-23H2,(H2-2,35,36,37,38,39,40);2*1H
• InChIKey: SOJBDXIYCSWBIN-UHFFFAOYSA-N
• XLogP: -1.55
• TPSA: 135.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	763.36
LogP ≤ 5	-1.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[5-[1-[[4-(phosphonomethyl)phenyl]methyl]pyridin-1-ium-4-yl]-2-pyridinyl]pyridin-1-ium-1-yl]methyl]phenyl]methylphosphonic acid dibromide?

The IUPAC name of [4-[[4-[5-[1-[[4-(phosphonomethyl)phenyl]methyl]pyridin-1-ium-4-yl]-2-pyridinyl]pyridin-1-ium-1-yl]methyl]phenyl]methylphosphonic acid dibromide (CID 159591586) is [4-[[4-[5-[1-[[4-(phosphonomethyl)phenyl]methyl]pyridin-1-ium-4-yl]-2-pyridinyl]pyridin-1-ium-1-yl]methyl]phenyl]methylphosphonic acid dibromide.

What is the SMILES notation for [4-[[4-[5-[1-[[4-(phosphonomethyl)phenyl]methyl]pyridin-1-ium-4-yl]-2-pyridinyl]pyridin-1-ium-1-yl]methyl]phenyl]methylphosphonic acid dibromide?

The canonical SMILES for [4-[[4-[5-[1-[[4-(phosphonomethyl)phenyl]methyl]pyridin-1-ium-4-yl]-2-pyridinyl]pyridin-1-ium-1-yl]methyl]phenyl]methylphosphonic acid dibromide is O=P(O)(O)Cc1ccc(C[n+]2ccc(-c3ccc(-c4cc[n+](Cc5ccc(CP(=O)(O)O)cc5)cc4)nc3)cc2)cc1.[Br-].[Br-].

What is the InChIKey of [4-[[4-[5-[1-[[4-(phosphonomethyl)phenyl]methyl]pyridin-1-ium-4-yl]-2-pyridinyl]pyridin-1-ium-1-yl]methyl]phenyl]methylphosphonic acid dibromide?

The InChIKey is SOJBDXIYCSWBIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O6P2.2BrH/c35-41(36,37)22-26-5-1-24(2-6-26)20-33-15-11-28(12-16-33)30-9-10-31(32-19-30)29-13-17-34(18-14-29)21-25-3-7-27(8-4-25)23-42(38,39)40;;/h1-19H,20-23H2,(H2-2,35,36,37,38,39,40);2*1H.

What are the key properties of [4-[[4-[5-[1-[[4-(phosphonomethyl)phenyl]methyl]pyridin-1-ium-4-yl]-2-pyridinyl]pyridin-1-ium-1-yl]methyl]phenyl]methylphosphonic acid dibromide?

[4-[[4-[5-[1-[[4-(phosphonomethyl)phenyl]methyl]pyridin-1-ium-4-yl]-2-pyridinyl]pyridin-1-ium-1-yl]methyl]phenyl]methylphosphonic acid dibromide has a molecular weight of 763.36 g/mol, XLogP of -1.55, 10 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-[5-[1-[[4-(phosphonomethyl)phenyl]methyl]pyridin-1-ium-4-yl]-2-pyridinyl]pyridin-1-ium-1-yl]methyl]phenyl]methylphosphonic acid dibromide is sourced from PubChem (CID 159591586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).