sodium;N-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-6-(methoxymethyl)pyridine-3-carboxamide;methanolate;methyl 6-(chloromethyl)pyridine-3-carboxylate;methyl 6-(hydroxymethyl)pyridine-3-carboxylate;methyl 6-(methoxymethyl)pyridine-3-carboxylate;thionyl dichloride

C46H49Cl4N6NaO12S — CID 167575567

IUPACsodium;N-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-6-(methoxymethyl)pyridine-3-carboxamide;methanolate;methyl 6-(chloromethyl)pyridine-3-carboxylate;methyl 6-(hydroxymethyl)pyridine-3-carboxylate;methyl 6-(methoxymethyl)pyridine-3-carboxylate;thionyl dichloride
SMILESCOC(=O)c1ccc(CCl)nc1.COC(=O)c1ccc(CO)nc1.COCc1ccc(C(=O)Nc2ccc(Cc3cccc(Cl)c3)cn2)cn1.COCc1ccc(C(=O)OC)cn1.C[O-].O=S(Cl)Cl.[Na+]
InChIInChI=1S/C20H18ClN3O2.C9H11NO3.C8H8ClNO2.C8H9NO3.CH3O.Cl2OS.Na/c1-26-13-18-7-6-16(12-22-18)20(25)24-19-8-5-15(11-23-19)9-14-3-2-4-17(21)10-14;1-12-6-8-4-3-7(5-10-8)9(11)13-2;1-12-8(11)6-2-3-7(4-9)10-5-6;1-12-8(11)6-2-3-7(5-10)9-4-6;1-2;1-4(2)3;/h2-8,10-12H,9,13H2,1H3,(H,23,24,25);3-5H,6H2,1-2H3;2-3,5H,4H2,1H3;2-4,10H,5H2,1H3;1H3;;/q;;;;-1;;+1
InChIKeyGMDNCWOSMCEJJG-UHFFFAOYSA-N
MW1074.80 g/mol
LogP4.12
Rot. Bonds13

About sodium;N-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-6-(methoxymethyl)pyridine-3-carboxamide;methanolate;methyl 6-(chloromethyl)pyridine-3-carboxylate;methyl 6-(hydroxymethyl)pyridine-3-carboxylate;methyl 6-(methoxymethyl)pyridine-3-carboxylate;thionyl dichloride

sodium;N-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-6-(methoxymethyl)pyridine-3-carboxamide;methanolate;methyl 6-(chloromethyl)pyridine-3-carboxylate;methyl 6-(hydroxymethyl)pyridine-3-carboxylate;methyl 6-(methoxymethyl)pyridine-3-carboxylate;thionyl dichloride (PubChem CID 167575567) has the molecular formula C46H49Cl4N6NaO12S and a molecular weight of 1074.80 g/mol. Its IUPAC name is sodium;N-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-6-(methoxymethyl)pyridine-3-carboxamide;methanolate;methyl 6-(chloromethyl)pyridine-3-carboxylate;methyl 6-(hydroxymethyl)pyridine-3-carboxylate;methyl 6-(methoxymethyl)pyridine-3-carboxylate;thionyl dichloride.

Molecular Properties

Compound Namesodium;N-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-6-(methoxymethyl)pyridine-3-carboxamide;methanolate;methyl 6-(chloromethyl)pyridine-3-carboxylate;methyl 6-(hydroxymethyl)pyridine-3-carboxylate;methyl 6-(methoxymethyl)pyridine-3-carboxylate;thionyl dichloride
PubChem CID167575567
Molecular FormulaC46H49Cl4N6NaO12S
Molecular Weight1074.80 g/mol
Exact Mass1072.18
IUPAC Namesodium;N-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-6-(methoxymethyl)pyridine-3-carboxamide;methanolate;methyl 6-(chloromethyl)pyridine-3-carboxylate;methyl 6-(hydroxymethyl)pyridine-3-carboxylate;methyl 6-(methoxymethyl)pyridine-3-carboxylate;thionyl dichloride
SMILESCOC(=O)c1ccc(CCl)nc1.COC(=O)c1ccc(CO)nc1.COCc1ccc(C(=O)Nc2ccc(Cc3cccc(Cl)c3)cn2)cn1.COCc1ccc(C(=O)OC)cn1.C[O-].O=S(Cl)Cl.[Na+]
InChIInChI=1S/C20H18ClN3O2.C9H11NO3.C8H8ClNO2.C8H9NO3.CH3O.Cl2OS.Na/c1-26-13-18-7-6-16(12-22-18)20(25)24-19-8-5-15(11-23-19)9-14-3-2-4-17(21)10-14;1-12-6-8-4-3-7(5-10-8)9(11)13-2;1-12-8(11)6-2-3-7(4-9)10-5-6;1-12-8(11)6-2-3-7(5-10)9-4-6;1-2;1-4(2)3;/h2-8,10-12H,9,13H2,1H3,(H,23,24,25);3-5H,6H2,1-2H3;2-3,5H,4H2,1H3;2-4,10H,5H2,1H3;1H3;;/q;;;;-1;;+1
InChIKeyGMDNCWOSMCEJJG-UHFFFAOYSA-N
XLogP4.12
TPSA251.27 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds13
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001074.80
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze sodium;N-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-6-(methoxymethyl)pyridine-3-carboxamide;methanolate;methyl 6-(chloromethyl)pyridine-3-carboxylate;methyl 6-(hydroxymethyl)pyridine-3-carboxylate;methyl 6-(methoxymethyl)pyridine-3-carboxylate;thionyl dichloride with MolForge

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Related Compounds

(5-amino-2-pyridinyl)methanol;5-[(3-chlorophenyl)methyl]-N-[6-(hydroxymethyl)-3-pyridinyl]pyridine-2-carboxamide;methyl 5-[(3-chlorophenyl)methyl]pyridine-2-carboxylate
CID 167694406
methyl 6-(chloromethyl)pyridine-3-carboxylate
CID 15331516
N-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-1,2-dimethyl-5-oxopyrazole-3-carboxamide
CID 167579005
methyl 4-[[6-(3-chloroanilino)pyridine-3-carbonyl]amino]benzoate
CID 109163419
ethane;methyl 6-benzamidopyridine-3-carboxylate
CID 91195390
N-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-2-oxo-2-[2-(2,2,2-trifluoroacetyl)hydrazinyl]acetamide
CID 139521647
methyl 6-[(4-chlorophenyl)methylamino]pyridine-3-carboxylate
CID 146669717
methyl 4-[[1-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]carbamoyl]benzoate
CID 19411591
[5-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]-2-pyridinyl]methanol;[5-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]-2-pyridinyl]methyl N-ethylcarbamate;hydrochloride
CID 158204197
ethane;methyl 6-[(3-fluorophenyl)methyl]pyridine-3-carboxylate
CID 91575193
methyl 6-[(1-benzylpyrazole-4-carbonyl)amino]pyridine-3-carboxylate
CID 156583770
6-[(5-chloro-2-methoxybenzoyl)amino]pyridine-3-carbonyl chloride
CID 174302752

Frequently Asked Questions

What is the IUPAC name of sodium;N-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-6-(methoxymethyl)pyridine-3-carboxamide;methanolate;methyl 6-(chloromethyl)pyridine-3-carboxylate;methyl 6-(hydroxymethyl)pyridine-3-carboxylate;methyl 6-(methoxymethyl)pyridine-3-carboxylate;thionyl dichloride?
The IUPAC name of sodium;N-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-6-(methoxymethyl)pyridine-3-carboxamide;methanolate;methyl 6-(chloromethyl)pyridine-3-carboxylate;methyl 6-(hydroxymethyl)pyridine-3-carboxylate;methyl 6-(methoxymethyl)pyridine-3-carboxylate;thionyl dichloride (CID 167575567) is sodium;N-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-6-(methoxymethyl)pyridine-3-carboxamide;methanolate;methyl 6-(chloromethyl)pyridine-3-carboxylate;methyl 6-(hydroxymethyl)pyridine-3-carboxylate;methyl 6-(methoxymethyl)pyridine-3-carboxylate;thionyl dichloride.
What is the SMILES notation for sodium;N-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-6-(methoxymethyl)pyridine-3-carboxamide;methanolate;methyl 6-(chloromethyl)pyridine-3-carboxylate;methyl 6-(hydroxymethyl)pyridine-3-carboxylate;methyl 6-(methoxymethyl)pyridine-3-carboxylate;thionyl dichloride?
The canonical SMILES for sodium;N-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-6-(methoxymethyl)pyridine-3-carboxamide;methanolate;methyl 6-(chloromethyl)pyridine-3-carboxylate;methyl 6-(hydroxymethyl)pyridine-3-carboxylate;methyl 6-(methoxymethyl)pyridine-3-carboxylate;thionyl dichloride is COC(=O)c1ccc(CCl)nc1.COC(=O)c1ccc(CO)nc1.COCc1ccc(C(=O)Nc2ccc(Cc3cccc(Cl)c3)cn2)cn1.COCc1ccc(C(=O)OC)cn1.C[O-].O=S(Cl)Cl.[Na+].
What is the InChIKey of sodium;N-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-6-(methoxymethyl)pyridine-3-carboxamide;methanolate;methyl 6-(chloromethyl)pyridine-3-carboxylate;methyl 6-(hydroxymethyl)pyridine-3-carboxylate;methyl 6-(methoxymethyl)pyridine-3-carboxylate;thionyl dichloride?
The InChIKey is GMDNCWOSMCEJJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O2.C9H11NO3.C8H8ClNO2.C8H9NO3.CH3O.Cl2OS.Na/c1-26-13-18-7-6-16(12-22-18)20(25)24-19-8-5-15(11-23-19)9-14-3-2-4-17(21)10-14;1-12-6-8-4-3-7(5-10-8)9(11)13-2;1-12-8(11)6-2-3-7(4-9)10-5-6;1-12-8(11)6-2-3-7(5-10)9-4-6;1-2;1-4(2)3;/h2-8,10-12H,9,13H2,1H3,(H,23,24,25);3-5H,6H2,1-2H3;2-3,5H,4H2,1H3;2-4,10H,5H2,1H3;1H3;;/q;;;;-1;;+1.
What are the key properties of sodium;N-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-6-(methoxymethyl)pyridine-3-carboxamide;methanolate;methyl 6-(chloromethyl)pyridine-3-carboxylate;methyl 6-(hydroxymethyl)pyridine-3-carboxylate;methyl 6-(methoxymethyl)pyridine-3-carboxylate;thionyl dichloride?
sodium;N-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-6-(methoxymethyl)pyridine-3-carboxamide;methanolate;methyl 6-(chloromethyl)pyridine-3-carboxylate;methyl 6-(hydroxymethyl)pyridine-3-carboxylate;methyl 6-(methoxymethyl)pyridine-3-carboxylate;thionyl dichloride has a molecular weight of 1074.80 g/mol, XLogP of 4.12, 13 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;N-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-6-(methoxymethyl)pyridine-3-carboxamide;methanolate;methyl 6-(chloromethyl)pyridine-3-carboxylate;methyl 6-(hydroxymethyl)pyridine-3-carboxylate;methyl 6-(methoxymethyl)pyridine-3-carboxylate;thionyl dichloride is sourced from PubChem (CID 167575567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).