10-(2,5-dihydroxy-3,4-dimethoxy-6-methylphenyl)decyl-triphenylphosphanium;10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl-triphenylphosphanium

C74H90O8P2+2 — CID 159802411

IUPAC10-(2,5-dihydroxy-3,4-dimethoxy-6-methylphenyl)decyl-triphenylphosphanium;10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl-triphenylphosphanium
SMILESCOC1=C(OC)C(=O)C(CCCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)=C(C)C1=O.COc1c(O)c(C)c(CCCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c(O)c1OC
InChIInChI=1S/C37H45O4P.C37H44O4P/c2*1-29-33(35(39)37(41-3)36(40-2)34(29)38)27-19-8-6-4-5-7-9-20-28-42(30-21-13-10-14-22-30,31-23-15-11-16-24-31)32-25-17-12-18-26-32/h10-18,21-26H,4-9,19-20,27-28H2,1-3H3,(H-,38,39);10-18,21-26H,4-9,19-20,27-28H2,1-3H3/q;+1/p+1
InChIKeyNJYOZPURCBDPKZ-UHFFFAOYSA-O
MW1169.47 g/mol
LogP15.54
Rot. Bonds32

About 10-(2,5-dihydroxy-3,4-dimethoxy-6-methylphenyl)decyl-triphenylphosphanium;10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl-triphenylphosphanium

10-(2,5-dihydroxy-3,4-dimethoxy-6-methylphenyl)decyl-triphenylphosphanium;10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl-triphenylphosphanium (PubChem CID 159802411) has the molecular formula C74H90O8P2+2 and a molecular weight of 1169.47 g/mol. Its IUPAC name is 10-(2,5-dihydroxy-3,4-dimethoxy-6-methylphenyl)decyl-triphenylphosphanium;10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl-triphenylphosphanium.

Molecular Properties

Compound Name10-(2,5-dihydroxy-3,4-dimethoxy-6-methylphenyl)decyl-triphenylphosphanium;10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl-triphenylphosphanium
PubChem CID159802411
Molecular FormulaC74H90O8P2+2
Molecular Weight1169.47 g/mol
Exact Mass1168.61
IUPAC Name10-(2,5-dihydroxy-3,4-dimethoxy-6-methylphenyl)decyl-triphenylphosphanium;10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl-triphenylphosphanium
SMILESCOC1=C(OC)C(=O)C(CCCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)=C(C)C1=O.COc1c(O)c(C)c(CCCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c(O)c1OC
InChIInChI=1S/C37H45O4P.C37H44O4P/c2*1-29-33(35(39)37(41-3)36(40-2)34(29)38)27-19-8-6-4-5-7-9-20-28-42(30-21-13-10-14-22-30,31-23-15-11-16-24-31)32-25-17-12-18-26-32/h10-18,21-26H,4-9,19-20,27-28H2,1-3H3,(H-,38,39);10-18,21-26H,4-9,19-20,27-28H2,1-3H3/q;+1/p+1
InChIKeyNJYOZPURCBDPKZ-UHFFFAOYSA-O
XLogP15.54
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds32
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001169.47
LogP ≤ 515.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-(2,5-dihydroxy-3,4-dimethoxy-6-methylphenyl)decyl-triphenylphosphanium;10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl-triphenylphosphanium?
The IUPAC name of 10-(2,5-dihydroxy-3,4-dimethoxy-6-methylphenyl)decyl-triphenylphosphanium;10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl-triphenylphosphanium (CID 159802411) is 10-(2,5-dihydroxy-3,4-dimethoxy-6-methylphenyl)decyl-triphenylphosphanium;10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl-triphenylphosphanium.
What is the SMILES notation for 10-(2,5-dihydroxy-3,4-dimethoxy-6-methylphenyl)decyl-triphenylphosphanium;10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl-triphenylphosphanium?
The canonical SMILES for 10-(2,5-dihydroxy-3,4-dimethoxy-6-methylphenyl)decyl-triphenylphosphanium;10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl-triphenylphosphanium is COC1=C(OC)C(=O)C(CCCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)=C(C)C1=O.COc1c(O)c(C)c(CCCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c(O)c1OC.
What is the InChIKey of 10-(2,5-dihydroxy-3,4-dimethoxy-6-methylphenyl)decyl-triphenylphosphanium;10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl-triphenylphosphanium?
The InChIKey is NJYOZPURCBDPKZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C37H45O4P.C37H44O4P/c2*1-29-33(35(39)37(41-3)36(40-2)34(29)38)27-19-8-6-4-5-7-9-20-28-42(30-21-13-10-14-22-30,31-23-15-11-16-24-31)32-25-17-12-18-26-32/h10-18,21-26H,4-9,19-20,27-28H2,1-3H3,(H-,38,39);10-18,21-26H,4-9,19-20,27-28H2,1-3H3/q;+1/p+1.
What are the key properties of 10-(2,5-dihydroxy-3,4-dimethoxy-6-methylphenyl)decyl-triphenylphosphanium;10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl-triphenylphosphanium?
10-(2,5-dihydroxy-3,4-dimethoxy-6-methylphenyl)decyl-triphenylphosphanium;10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl-triphenylphosphanium has a molecular weight of 1169.47 g/mol, XLogP of 15.54, 32 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2,5-dihydroxy-3,4-dimethoxy-6-methylphenyl)decyl-triphenylphosphanium;10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl-triphenylphosphanium is sourced from PubChem (CID 159802411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).