N-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-5-methoxy-1-oxido-4-(oxolan-3-yloxy)pyridin-1-ium-2-carboxamide

C16H15Cl2N3O6 — CID 135515535

IUPACN-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-5-methoxy-1-oxido-4-(oxolan-3-yloxy)pyridin-1-ium-2-carboxamide
SMILESCOc1c[n+]([O-])c(C(=O)Nc2c(Cl)c[n+]([O-])cc2Cl)cc1OC1CCOC1
InChIInChI=1S/C16H15Cl2N3O6/c1-25-14-7-21(24)12(4-13(14)27-9-2-3-26-8-9)16(22)19-15-10(17)5-20(23)6-11(15)18/h4-7,9H,2-3,8H2,1H3,(H,19,22)
InChIKeyRLGKEMYHHGGAJP-UHFFFAOYSA-N
MW416.22 g/mol
LogP1.69
Rot. Bonds5

About N-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-5-methoxy-1-oxido-4-(oxolan-3-yloxy)pyridin-1-ium-2-carboxamide

N-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-5-methoxy-1-oxido-4-(oxolan-3-yloxy)pyridin-1-ium-2-carboxamide (PubChem CID 135515535) has the molecular formula C16H15Cl2N3O6 and a molecular weight of 416.22 g/mol. Its IUPAC name is N-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-5-methoxy-1-oxido-4-(oxolan-3-yloxy)pyridin-1-ium-2-carboxamide.

Molecular Properties

Compound NameN-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-5-methoxy-1-oxido-4-(oxolan-3-yloxy)pyridin-1-ium-2-carboxamide
PubChem CID135515535
Molecular FormulaC16H15Cl2N3O6
Molecular Weight416.22 g/mol
Exact Mass415.03
IUPAC NameN-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-5-methoxy-1-oxido-4-(oxolan-3-yloxy)pyridin-1-ium-2-carboxamide
SMILESCOc1c[n+]([O-])c(C(=O)Nc2c(Cl)c[n+]([O-])cc2Cl)cc1OC1CCOC1
InChIInChI=1S/C16H15Cl2N3O6/c1-25-14-7-21(24)12(4-13(14)27-9-2-3-26-8-9)16(22)19-15-10(17)5-20(23)6-11(15)18/h4-7,9H,2-3,8H2,1H3,(H,19,22)
InChIKeyRLGKEMYHHGGAJP-UHFFFAOYSA-N
XLogP1.69
TPSA110.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.22
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[5-methoxy-4-(oxolan-3-yloxy)-2-pyridinyl]ethanone
CID 56992250
N-(2,6-dichloro-4-methoxyphenyl)-4-methoxy-3-(oxolan-3-yloxy)benzamide
CID 23204629
N-(4-amino-2,6-dichlorophenyl)-4-methoxy-3-(oxolan-3-yloxy)benzamide
CID 23204726
3,5-dichloro-4-[[4-methoxy-3-(oxolan-3-yloxy)benzoyl]amino]benzamide
CID 23204628
N-(3,5-dichloro-4-pyridinyl)-5-methoxy-6-(oxolan-3-yloxy)pyridine-2-carboxamide
CID 23204546
N-(3,5-dichloro-2,6-difluoro-4-pyridinyl)-4-methoxy-3-(oxolan-3-yloxy)benzamide
CID 23204555
bis[4-methoxy-3-(oxolan-3-yloxy)phenyl]methanone
CID 57156728
methyl 2-amino-4-methoxy-5-(oxolan-3-yloxy)benzoate
CID 167227648
4-methoxy-2-nitro-5-(oxolan-3-yloxy)benzamide
CID 167227558
2-[5-[4-methoxy-3-[(3R)-oxolan-3-yl]oxyphenyl]pyrazol-1-yl]ethyl N-(4-chlorophenyl)carbamate
CID 11510860
methyl 4-methoxy-5-[(3S)-oxolan-3-yl]oxy-2-(propan-2-ylamino)benzoate
CID 167227540
4-methoxy-3-[(3R)-oxolan-3-yl]oxybenzaldehyde
CID 54175149

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-5-methoxy-1-oxido-4-(oxolan-3-yloxy)pyridin-1-ium-2-carboxamide?
The IUPAC name of N-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-5-methoxy-1-oxido-4-(oxolan-3-yloxy)pyridin-1-ium-2-carboxamide (CID 135515535) is N-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-5-methoxy-1-oxido-4-(oxolan-3-yloxy)pyridin-1-ium-2-carboxamide.
What is the SMILES notation for N-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-5-methoxy-1-oxido-4-(oxolan-3-yloxy)pyridin-1-ium-2-carboxamide?
The canonical SMILES for N-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-5-methoxy-1-oxido-4-(oxolan-3-yloxy)pyridin-1-ium-2-carboxamide is COc1c[n+]([O-])c(C(=O)Nc2c(Cl)c[n+]([O-])cc2Cl)cc1OC1CCOC1.
What is the InChIKey of N-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-5-methoxy-1-oxido-4-(oxolan-3-yloxy)pyridin-1-ium-2-carboxamide?
The InChIKey is RLGKEMYHHGGAJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2N3O6/c1-25-14-7-21(24)12(4-13(14)27-9-2-3-26-8-9)16(22)19-15-10(17)5-20(23)6-11(15)18/h4-7,9H,2-3,8H2,1H3,(H,19,22).
What are the key properties of N-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-5-methoxy-1-oxido-4-(oxolan-3-yloxy)pyridin-1-ium-2-carboxamide?
N-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-5-methoxy-1-oxido-4-(oxolan-3-yloxy)pyridin-1-ium-2-carboxamide has a molecular weight of 416.22 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-5-methoxy-1-oxido-4-(oxolan-3-yloxy)pyridin-1-ium-2-carboxamide is sourced from PubChem (CID 135515535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).