[5-hydroxy-4-(hydroxymethyl)-6-methyl-2-[tris(4-methylphenyl)phosphaniumylmethyl]-3-pyridinyl]methyl-tris(4-methylphenyl)phosphanium;dichloride;hydrochloride

C51H54Cl3NO2P2 — CID 72697635

IUPAC[5-hydroxy-4-(hydroxymethyl)-6-methyl-2-[tris(4-methylphenyl)phosphaniumylmethyl]-3-pyridinyl]methyl-tris(4-methylphenyl)phosphanium;dichloride;hydrochloride
SMILESCc1ccc([P+](Cc2nc(C)c(O)c(CO)c2C[P+](c2ccc(C)cc2)(c2ccc(C)cc2)c2ccc(C)cc2)(c2ccc(C)cc2)c2ccc(C)cc2)cc1.Cl.[Cl-].[Cl-]
InChIInChI=1S/C51H52NO2P2.3ClH/c1-35-8-20-42(21-9-35)55(43-22-10-36(2)11-23-43,44-24-12-37(3)13-25-44)33-49-48(32-53)51(54)41(7)52-50(49)34-56(45-26-14-38(4)15-27-45,46-28-16-39(5)17-29-46)47-30-18-40(6)19-31-47;;;/h8-31,53H,32-34H2,1-7H3;3*1H/q+1;;;/p-1
InChIKeyZHUASMPDNFAYHR-UHFFFAOYSA-M
MW881.30 g/mol
LogP3.86
Rot. Bonds11

About [5-hydroxy-4-(hydroxymethyl)-6-methyl-2-[tris(4-methylphenyl)phosphaniumylmethyl]-3-pyridinyl]methyl-tris(4-methylphenyl)phosphanium;dichloride;hydrochloride

[5-hydroxy-4-(hydroxymethyl)-6-methyl-2-[tris(4-methylphenyl)phosphaniumylmethyl]-3-pyridinyl]methyl-tris(4-methylphenyl)phosphanium;dichloride;hydrochloride (PubChem CID 72697635) has the molecular formula C51H54Cl3NO2P2 and a molecular weight of 881.30 g/mol. Its IUPAC name is [5-hydroxy-4-(hydroxymethyl)-6-methyl-2-[tris(4-methylphenyl)phosphaniumylmethyl]-3-pyridinyl]methyl-tris(4-methylphenyl)phosphanium;dichloride;hydrochloride.

Molecular Properties

Compound Name[5-hydroxy-4-(hydroxymethyl)-6-methyl-2-[tris(4-methylphenyl)phosphaniumylmethyl]-3-pyridinyl]methyl-tris(4-methylphenyl)phosphanium;dichloride;hydrochloride
PubChem CID72697635
Molecular FormulaC51H54Cl3NO2P2
Molecular Weight881.30 g/mol
Exact Mass879.27
IUPAC Name[5-hydroxy-4-(hydroxymethyl)-6-methyl-2-[tris(4-methylphenyl)phosphaniumylmethyl]-3-pyridinyl]methyl-tris(4-methylphenyl)phosphanium;dichloride;hydrochloride
SMILESCc1ccc([P+](Cc2nc(C)c(O)c(CO)c2C[P+](c2ccc(C)cc2)(c2ccc(C)cc2)c2ccc(C)cc2)(c2ccc(C)cc2)c2ccc(C)cc2)cc1.Cl.[Cl-].[Cl-]
InChIInChI=1S/C51H52NO2P2.3ClH/c1-35-8-20-42(21-9-35)55(43-22-10-36(2)11-23-43,44-24-12-37(3)13-25-44)33-49-48(32-53)51(54)41(7)52-50(49)34-56(45-26-14-38(4)15-27-45,46-28-16-39(5)17-29-46)47-30-18-40(6)19-31-47;;;/h8-31,53H,32-34H2,1-7H3;3*1H/q+1;;;/p-1
InChIKeyZHUASMPDNFAYHR-UHFFFAOYSA-M
XLogP3.86
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500881.30
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-hydroxy-4-(hydroxymethyl)-6-methyl-2-[tris(4-methylphenyl)phosphaniumylmethyl]-3-pyridinyl]methyl-tris(4-methylphenyl)phosphanium;dichloride;hydrochloride?
The IUPAC name of [5-hydroxy-4-(hydroxymethyl)-6-methyl-2-[tris(4-methylphenyl)phosphaniumylmethyl]-3-pyridinyl]methyl-tris(4-methylphenyl)phosphanium;dichloride;hydrochloride (CID 72697635) is [5-hydroxy-4-(hydroxymethyl)-6-methyl-2-[tris(4-methylphenyl)phosphaniumylmethyl]-3-pyridinyl]methyl-tris(4-methylphenyl)phosphanium;dichloride;hydrochloride.
What is the SMILES notation for [5-hydroxy-4-(hydroxymethyl)-6-methyl-2-[tris(4-methylphenyl)phosphaniumylmethyl]-3-pyridinyl]methyl-tris(4-methylphenyl)phosphanium;dichloride;hydrochloride?
The canonical SMILES for [5-hydroxy-4-(hydroxymethyl)-6-methyl-2-[tris(4-methylphenyl)phosphaniumylmethyl]-3-pyridinyl]methyl-tris(4-methylphenyl)phosphanium;dichloride;hydrochloride is Cc1ccc([P+](Cc2nc(C)c(O)c(CO)c2C[P+](c2ccc(C)cc2)(c2ccc(C)cc2)c2ccc(C)cc2)(c2ccc(C)cc2)c2ccc(C)cc2)cc1.Cl.[Cl-].[Cl-].
What is the InChIKey of [5-hydroxy-4-(hydroxymethyl)-6-methyl-2-[tris(4-methylphenyl)phosphaniumylmethyl]-3-pyridinyl]methyl-tris(4-methylphenyl)phosphanium;dichloride;hydrochloride?
The InChIKey is ZHUASMPDNFAYHR-UHFFFAOYSA-M. The full InChI is InChI=1S/C51H52NO2P2.3ClH/c1-35-8-20-42(21-9-35)55(43-22-10-36(2)11-23-43,44-24-12-37(3)13-25-44)33-49-48(32-53)51(54)41(7)52-50(49)34-56(45-26-14-38(4)15-27-45,46-28-16-39(5)17-29-46)47-30-18-40(6)19-31-47;;;/h8-31,53H,32-34H2,1-7H3;3*1H/q+1;;;/p-1.
What are the key properties of [5-hydroxy-4-(hydroxymethyl)-6-methyl-2-[tris(4-methylphenyl)phosphaniumylmethyl]-3-pyridinyl]methyl-tris(4-methylphenyl)phosphanium;dichloride;hydrochloride?
[5-hydroxy-4-(hydroxymethyl)-6-methyl-2-[tris(4-methylphenyl)phosphaniumylmethyl]-3-pyridinyl]methyl-tris(4-methylphenyl)phosphanium;dichloride;hydrochloride has a molecular weight of 881.30 g/mol, XLogP of 3.86, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-hydroxy-4-(hydroxymethyl)-6-methyl-2-[tris(4-methylphenyl)phosphaniumylmethyl]-3-pyridinyl]methyl-tris(4-methylphenyl)phosphanium;dichloride;hydrochloride is sourced from PubChem (CID 72697635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).