hydroxy-[5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-3-pyridinyl]-bis(oxolan-2-ylmethoxy)phosphanium

C25H32N2O9P+ — CID 56626213

IUPAChydroxy-[5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-3-pyridinyl]-bis(oxolan-2-ylmethoxy)phosphanium
SMILESCOC(=O)c1c(C)nc(C)c([P+](O)(OCC2CCCO2)OCC2CCCO2)c1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C25H32N2O9P/c1-16-22(25(28)32-3)23(18-7-4-8-19(13-18)27(29)30)24(17(2)26-16)37(31,35-14-20-9-5-11-33-20)36-15-21-10-6-12-34-21/h4,7-8,13,20-21,31H,5-6,9-12,14-15H2,1-3H3/q+1
InChIKeyFFHFBKIUEPJIEX-UHFFFAOYSA-N
MW535.51 g/mol
LogP3.83
Rot. Bonds10

About hydroxy-[5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-3-pyridinyl]-bis(oxolan-2-ylmethoxy)phosphanium

hydroxy-[5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-3-pyridinyl]-bis(oxolan-2-ylmethoxy)phosphanium (PubChem CID 56626213) has the molecular formula C25H32N2O9P+ and a molecular weight of 535.51 g/mol. Its IUPAC name is hydroxy-[5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-3-pyridinyl]-bis(oxolan-2-ylmethoxy)phosphanium.

Molecular Properties

Compound Namehydroxy-[5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-3-pyridinyl]-bis(oxolan-2-ylmethoxy)phosphanium
PubChem CID56626213
Molecular FormulaC25H32N2O9P+
Molecular Weight535.51 g/mol
Exact Mass535.18
IUPAC Namehydroxy-[5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-3-pyridinyl]-bis(oxolan-2-ylmethoxy)phosphanium
SMILESCOC(=O)c1c(C)nc(C)c([P+](O)(OCC2CCCO2)OCC2CCCO2)c1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C25H32N2O9P/c1-16-22(25(28)32-3)23(18-7-4-8-19(13-18)27(29)30)24(17(2)26-16)37(31,35-14-20-9-5-11-33-20)36-15-21-10-6-12-34-21/h4,7-8,13,20-21,31H,5-6,9-12,14-15H2,1-3H3/q+1
InChIKeyFFHFBKIUEPJIEX-UHFFFAOYSA-N
XLogP3.83
TPSA139.48 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.51
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

5-O-methyl 3-O-(oxolan-2-ylmethyl) 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate
CID 22898671
5-O-methyl 3-O-(oxolan-2-ylmethyl) 4-(3-bromophenyl)-2,6-dimethylpyridine-3,5-dicarboxylate
CID 22898678
5-O-methyl 3-O-(oxolan-2-ylmethyl) 4-(3-chlorophenyl)-2,6-dimethylpyridine-3,5-dicarboxylate
CID 22898679
di(hexan-3-yloxy)-hydroxy-[5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-3-pyridinyl]phosphanium
CID 56624238
dibutoxy-[2,6-dimethyl-4-(3-nitrophenyl)-5-(2-propoxyethoxycarbonyl)-3-pyridinyl]-hydroxyphosphanium
CID 56635458
[2,6-dimethyl-4-(3-nitrophenyl)-5-(2-propoxyethoxycarbonyl)-3-pyridinyl]-hydroxy-bis(prop-2-enoxy)phosphanium
CID 56616935
5-O-methyl 3-O-(oxolan-2-ylmethyl) 4-(2-bromophenyl)-2,6-dimethylpyridine-3,5-dicarboxylate
CID 22898675
methyl 5-(3-hydroxy-2,4-dioxa-3-phosphoniaspiro[5.5]undecan-3-yl)-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylate
CID 56639492
3-O-[(3R)-1-benzylpiperidin-3-yl] 5-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate
CID 129320038
1-methyl-1-[[5-methyl-4-(3-nitrophenyl)-1H-imidazol-2-yl]methyl]-3-(oxolan-2-ylmethyl)urea
CID 75398105
3-O-methyl 5-O-[[(2R)-oxolan-2-yl]methyl] (4R)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 7309549
oxolan-2-ylmethyl 2-[[5-(3-nitrophenyl)furan-2-carbonyl]amino]benzoate
CID 5262315

Frequently Asked Questions

What is the IUPAC name of hydroxy-[5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-3-pyridinyl]-bis(oxolan-2-ylmethoxy)phosphanium?
The IUPAC name of hydroxy-[5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-3-pyridinyl]-bis(oxolan-2-ylmethoxy)phosphanium (CID 56626213) is hydroxy-[5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-3-pyridinyl]-bis(oxolan-2-ylmethoxy)phosphanium.
What is the SMILES notation for hydroxy-[5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-3-pyridinyl]-bis(oxolan-2-ylmethoxy)phosphanium?
The canonical SMILES for hydroxy-[5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-3-pyridinyl]-bis(oxolan-2-ylmethoxy)phosphanium is COC(=O)c1c(C)nc(C)c([P+](O)(OCC2CCCO2)OCC2CCCO2)c1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of hydroxy-[5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-3-pyridinyl]-bis(oxolan-2-ylmethoxy)phosphanium?
The InChIKey is FFHFBKIUEPJIEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O9P/c1-16-22(25(28)32-3)23(18-7-4-8-19(13-18)27(29)30)24(17(2)26-16)37(31,35-14-20-9-5-11-33-20)36-15-21-10-6-12-34-21/h4,7-8,13,20-21,31H,5-6,9-12,14-15H2,1-3H3/q+1.
What are the key properties of hydroxy-[5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-3-pyridinyl]-bis(oxolan-2-ylmethoxy)phosphanium?
hydroxy-[5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-3-pyridinyl]-bis(oxolan-2-ylmethoxy)phosphanium has a molecular weight of 535.51 g/mol, XLogP of 3.83, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy-[5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-3-pyridinyl]-bis(oxolan-2-ylmethoxy)phosphanium is sourced from PubChem (CID 56626213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).