[2,6-dimethyl-4-(3-nitrophenyl)-5-(2-propoxyethoxycarbonyl)-3-pyridinyl]-hydroxy-bis(prop-2-enoxy)phosphanium

C25H32N2O8P+ — CID 56616935

IUPAC[2,6-dimethyl-4-(3-nitrophenyl)-5-(2-propoxyethoxycarbonyl)-3-pyridinyl]-hydroxy-bis(prop-2-enoxy)phosphanium
SMILESC=CCO[P+](O)(OCC=C)c1c(C)nc(C)c(C(=O)OCCOCCC)c1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C25H32N2O8P/c1-6-12-32-15-16-33-25(28)22-18(4)26-19(5)24(36(31,34-13-7-2)35-14-8-3)23(22)20-10-9-11-21(17-20)27(29)30/h7-11,17,31H,2-3,6,12-16H2,1,4-5H3/q+1
InChIKeyKLUJNQWUTPQCFR-UHFFFAOYSA-N
MW519.51 g/mol
LogP4.64
Rot. Bonds15

About [2,6-dimethyl-4-(3-nitrophenyl)-5-(2-propoxyethoxycarbonyl)-3-pyridinyl]-hydroxy-bis(prop-2-enoxy)phosphanium

[2,6-dimethyl-4-(3-nitrophenyl)-5-(2-propoxyethoxycarbonyl)-3-pyridinyl]-hydroxy-bis(prop-2-enoxy)phosphanium (PubChem CID 56616935) has the molecular formula C25H32N2O8P+ and a molecular weight of 519.51 g/mol. Its IUPAC name is [2,6-dimethyl-4-(3-nitrophenyl)-5-(2-propoxyethoxycarbonyl)-3-pyridinyl]-hydroxy-bis(prop-2-enoxy)phosphanium.

Molecular Properties

Compound Name[2,6-dimethyl-4-(3-nitrophenyl)-5-(2-propoxyethoxycarbonyl)-3-pyridinyl]-hydroxy-bis(prop-2-enoxy)phosphanium
PubChem CID56616935
Molecular FormulaC25H32N2O8P+
Molecular Weight519.51 g/mol
Exact Mass519.19
IUPAC Name[2,6-dimethyl-4-(3-nitrophenyl)-5-(2-propoxyethoxycarbonyl)-3-pyridinyl]-hydroxy-bis(prop-2-enoxy)phosphanium
SMILESC=CCO[P+](O)(OCC=C)c1c(C)nc(C)c(C(=O)OCCOCCC)c1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C25H32N2O8P/c1-6-12-32-15-16-33-25(28)22-18(4)26-19(5)24(36(31,34-13-7-2)35-14-8-3)23(22)20-10-9-11-21(17-20)27(29)30/h7-11,17,31H,2-3,6,12-16H2,1,4-5H3/q+1
InChIKeyKLUJNQWUTPQCFR-UHFFFAOYSA-N
XLogP4.64
TPSA130.25 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.51
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

dibutoxy-[2,6-dimethyl-4-(3-nitrophenyl)-5-(2-propoxyethoxycarbonyl)-3-pyridinyl]-hydroxyphosphanium
CID 56635458
bis(2-propoxyethyl) 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate
CID 14686765
2-propoxyethyl 5-(2-hydroxy-4,4,5,5-tetramethyl-1,3,2-dioxaphospholan-2-ium-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylate
CID 56623023
di(hexan-3-yloxy)-hydroxy-[5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-3-pyridinyl]phosphanium
CID 56624238
3-O-(2-methoxyethyl) 5-O-(3-phenylpropyl) 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate
CID 139592469
hydroxy-[5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-3-pyridinyl]-bis(oxolan-2-ylmethoxy)phosphanium
CID 56626213
5-O-methyl 3-O-[2-[3-(trifluoromethyl)phenoxy]ethyl] 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate
CID 13219230
2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylic acid;methanol
CID 158238008
2-hydroxyethyl 2-methyl-4-(3-nitrophenyl)-5-oxo-7H-furo[3,4-b]pyridine-3-carboxylate
CID 13219259
ethyl 2-methyl-4-(3-nitrophenyl)-6-phenylpyridine-3-carboxylate
CID 10248079
ethyl 3-(3-hydroxy-2-methylbutanoyl)-4-(3-nitrophenyl)-1H-pyrazole-5-carboxylate
CID 139229151
ethyl 2-methyl-6-(3-nitrophenyl)pyridine-3-carboxylate
CID 115917495

Frequently Asked Questions

What is the IUPAC name of [2,6-dimethyl-4-(3-nitrophenyl)-5-(2-propoxyethoxycarbonyl)-3-pyridinyl]-hydroxy-bis(prop-2-enoxy)phosphanium?
The IUPAC name of [2,6-dimethyl-4-(3-nitrophenyl)-5-(2-propoxyethoxycarbonyl)-3-pyridinyl]-hydroxy-bis(prop-2-enoxy)phosphanium (CID 56616935) is [2,6-dimethyl-4-(3-nitrophenyl)-5-(2-propoxyethoxycarbonyl)-3-pyridinyl]-hydroxy-bis(prop-2-enoxy)phosphanium.
What is the SMILES notation for [2,6-dimethyl-4-(3-nitrophenyl)-5-(2-propoxyethoxycarbonyl)-3-pyridinyl]-hydroxy-bis(prop-2-enoxy)phosphanium?
The canonical SMILES for [2,6-dimethyl-4-(3-nitrophenyl)-5-(2-propoxyethoxycarbonyl)-3-pyridinyl]-hydroxy-bis(prop-2-enoxy)phosphanium is C=CCO[P+](O)(OCC=C)c1c(C)nc(C)c(C(=O)OCCOCCC)c1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [2,6-dimethyl-4-(3-nitrophenyl)-5-(2-propoxyethoxycarbonyl)-3-pyridinyl]-hydroxy-bis(prop-2-enoxy)phosphanium?
The InChIKey is KLUJNQWUTPQCFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O8P/c1-6-12-32-15-16-33-25(28)22-18(4)26-19(5)24(36(31,34-13-7-2)35-14-8-3)23(22)20-10-9-11-21(17-20)27(29)30/h7-11,17,31H,2-3,6,12-16H2,1,4-5H3/q+1.
What are the key properties of [2,6-dimethyl-4-(3-nitrophenyl)-5-(2-propoxyethoxycarbonyl)-3-pyridinyl]-hydroxy-bis(prop-2-enoxy)phosphanium?
[2,6-dimethyl-4-(3-nitrophenyl)-5-(2-propoxyethoxycarbonyl)-3-pyridinyl]-hydroxy-bis(prop-2-enoxy)phosphanium has a molecular weight of 519.51 g/mol, XLogP of 4.64, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dimethyl-4-(3-nitrophenyl)-5-(2-propoxyethoxycarbonyl)-3-pyridinyl]-hydroxy-bis(prop-2-enoxy)phosphanium is sourced from PubChem (CID 56616935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).