2-(N-benzylanilino)ethyl 5-(2-hydroxy-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylate

C34H37N3O7P+ — CID 54112845

IUPAC2-(N-benzylanilino)ethyl 5-(2-hydroxy-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylate
SMILESCc1nc(C)c([P+]2(O)OCC(C)(C)CO2)c(-c2cccc([N+](=O)[O-])c2)c1C(=O)OCCN(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C34H37N3O7P/c1-24-30(33(38)42-19-18-36(28-15-9-6-10-16-28)21-26-12-7-5-8-13-26)31(27-14-11-17-29(20-27)37(39)40)32(25(2)35-24)45(41)43-22-34(3,4)23-44-45/h5-17,20,41H,18-19,21-23H2,1-4H3/q+1
InChIKeyBYYPSUJQJSOJMA-UHFFFAOYSA-N
MW630.66 g/mol
LogP6.59
Rot. Bonds10

About 2-(N-benzylanilino)ethyl 5-(2-hydroxy-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylate

2-(N-benzylanilino)ethyl 5-(2-hydroxy-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylate (PubChem CID 54112845) has the molecular formula C34H37N3O7P+ and a molecular weight of 630.66 g/mol. Its IUPAC name is 2-(N-benzylanilino)ethyl 5-(2-hydroxy-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylate.

Molecular Properties

Compound Name2-(N-benzylanilino)ethyl 5-(2-hydroxy-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylate
PubChem CID54112845
Molecular FormulaC34H37N3O7P+
Molecular Weight630.66 g/mol
Exact Mass630.24
IUPAC Name2-(N-benzylanilino)ethyl 5-(2-hydroxy-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylate
SMILESCc1nc(C)c([P+]2(O)OCC(C)(C)CO2)c(-c2cccc([N+](=O)[O-])c2)c1C(=O)OCCN(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C34H37N3O7P/c1-24-30(33(38)42-19-18-36(28-15-9-6-10-16-28)21-26-12-7-5-8-13-26)31(27-14-11-17-29(20-27)37(39)40)32(25(2)35-24)45(41)43-22-34(3,4)23-44-45/h5-17,20,41H,18-19,21-23H2,1-4H3/q+1
InChIKeyBYYPSUJQJSOJMA-UHFFFAOYSA-N
XLogP6.59
TPSA124.26 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.66
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of 2-(N-benzylanilino)ethyl 5-(2-hydroxy-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylate?
The IUPAC name of 2-(N-benzylanilino)ethyl 5-(2-hydroxy-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylate (CID 54112845) is 2-(N-benzylanilino)ethyl 5-(2-hydroxy-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylate.
What is the SMILES notation for 2-(N-benzylanilino)ethyl 5-(2-hydroxy-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylate?
The canonical SMILES for 2-(N-benzylanilino)ethyl 5-(2-hydroxy-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylate is Cc1nc(C)c([P+]2(O)OCC(C)(C)CO2)c(-c2cccc([N+](=O)[O-])c2)c1C(=O)OCCN(Cc1ccccc1)c1ccccc1.
What is the InChIKey of 2-(N-benzylanilino)ethyl 5-(2-hydroxy-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylate?
The InChIKey is BYYPSUJQJSOJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N3O7P/c1-24-30(33(38)42-19-18-36(28-15-9-6-10-16-28)21-26-12-7-5-8-13-26)31(27-14-11-17-29(20-27)37(39)40)32(25(2)35-24)45(41)43-22-34(3,4)23-44-45/h5-17,20,41H,18-19,21-23H2,1-4H3/q+1.
What are the key properties of 2-(N-benzylanilino)ethyl 5-(2-hydroxy-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylate?
2-(N-benzylanilino)ethyl 5-(2-hydroxy-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylate has a molecular weight of 630.66 g/mol, XLogP of 6.59, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-benzylanilino)ethyl 5-(2-hydroxy-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylate is sourced from PubChem (CID 54112845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).