dibutoxy-[2,6-dimethyl-4-(3-nitrophenyl)-5-(2-propoxyethoxycarbonyl)-3-pyridinyl]-hydroxyphosphanium

C27H40N2O8P+ — CID 56635458

IUPACdibutoxy-[2,6-dimethyl-4-(3-nitrophenyl)-5-(2-propoxyethoxycarbonyl)-3-pyridinyl]-hydroxyphosphanium
SMILESCCCCO[P+](O)(OCCCC)c1c(C)nc(C)c(C(=O)OCCOCCC)c1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C27H40N2O8P/c1-6-9-15-36-38(33,37-16-10-7-2)26-21(5)28-20(4)24(27(30)35-18-17-34-14-8-3)25(26)22-12-11-13-23(19-22)29(31)32/h11-13,19,33H,6-10,14-18H2,1-5H3/q+1
InChIKeyATNQLJIJPBRJOJ-UHFFFAOYSA-N
MW551.60 g/mol
LogP5.87
Rot. Bonds17

About dibutoxy-[2,6-dimethyl-4-(3-nitrophenyl)-5-(2-propoxyethoxycarbonyl)-3-pyridinyl]-hydroxyphosphanium

dibutoxy-[2,6-dimethyl-4-(3-nitrophenyl)-5-(2-propoxyethoxycarbonyl)-3-pyridinyl]-hydroxyphosphanium (PubChem CID 56635458) has the molecular formula C27H40N2O8P+ and a molecular weight of 551.60 g/mol. Its IUPAC name is dibutoxy-[2,6-dimethyl-4-(3-nitrophenyl)-5-(2-propoxyethoxycarbonyl)-3-pyridinyl]-hydroxyphosphanium.

Molecular Properties

Compound Namedibutoxy-[2,6-dimethyl-4-(3-nitrophenyl)-5-(2-propoxyethoxycarbonyl)-3-pyridinyl]-hydroxyphosphanium
PubChem CID56635458
Molecular FormulaC27H40N2O8P+
Molecular Weight551.60 g/mol
Exact Mass551.25
IUPAC Namedibutoxy-[2,6-dimethyl-4-(3-nitrophenyl)-5-(2-propoxyethoxycarbonyl)-3-pyridinyl]-hydroxyphosphanium
SMILESCCCCO[P+](O)(OCCCC)c1c(C)nc(C)c(C(=O)OCCOCCC)c1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C27H40N2O8P/c1-6-9-15-36-38(33,37-16-10-7-2)26-21(5)28-20(4)24(27(30)35-18-17-34-14-8-3)25(26)22-12-11-13-23(19-22)29(31)32/h11-13,19,33H,6-10,14-18H2,1-5H3/q+1
InChIKeyATNQLJIJPBRJOJ-UHFFFAOYSA-N
XLogP5.87
TPSA130.25 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.60
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

[2,6-dimethyl-4-(3-nitrophenyl)-5-(2-propoxyethoxycarbonyl)-3-pyridinyl]-hydroxy-bis(prop-2-enoxy)phosphanium
CID 56616935
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
2-hydroxyethyl 2-methyl-4-(3-nitrophenyl)-5-oxo-7H-furo[3,4-b]pyridine-3-carboxylate
CID 13219259
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
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 dibutoxy-[2,6-dimethyl-4-(3-nitrophenyl)-5-(2-propoxyethoxycarbonyl)-3-pyridinyl]-hydroxyphosphanium?
The IUPAC name of dibutoxy-[2,6-dimethyl-4-(3-nitrophenyl)-5-(2-propoxyethoxycarbonyl)-3-pyridinyl]-hydroxyphosphanium (CID 56635458) is dibutoxy-[2,6-dimethyl-4-(3-nitrophenyl)-5-(2-propoxyethoxycarbonyl)-3-pyridinyl]-hydroxyphosphanium.
What is the SMILES notation for dibutoxy-[2,6-dimethyl-4-(3-nitrophenyl)-5-(2-propoxyethoxycarbonyl)-3-pyridinyl]-hydroxyphosphanium?
The canonical SMILES for dibutoxy-[2,6-dimethyl-4-(3-nitrophenyl)-5-(2-propoxyethoxycarbonyl)-3-pyridinyl]-hydroxyphosphanium is CCCCO[P+](O)(OCCCC)c1c(C)nc(C)c(C(=O)OCCOCCC)c1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of dibutoxy-[2,6-dimethyl-4-(3-nitrophenyl)-5-(2-propoxyethoxycarbonyl)-3-pyridinyl]-hydroxyphosphanium?
The InChIKey is ATNQLJIJPBRJOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N2O8P/c1-6-9-15-36-38(33,37-16-10-7-2)26-21(5)28-20(4)24(27(30)35-18-17-34-14-8-3)25(26)22-12-11-13-23(19-22)29(31)32/h11-13,19,33H,6-10,14-18H2,1-5H3/q+1.
What are the key properties of dibutoxy-[2,6-dimethyl-4-(3-nitrophenyl)-5-(2-propoxyethoxycarbonyl)-3-pyridinyl]-hydroxyphosphanium?
dibutoxy-[2,6-dimethyl-4-(3-nitrophenyl)-5-(2-propoxyethoxycarbonyl)-3-pyridinyl]-hydroxyphosphanium has a molecular weight of 551.60 g/mol, XLogP of 5.87, 17 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dibutoxy-[2,6-dimethyl-4-(3-nitrophenyl)-5-(2-propoxyethoxycarbonyl)-3-pyridinyl]-hydroxyphosphanium is sourced from PubChem (CID 56635458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).