3-methoxy-1-methyl-4-(4-nitro-3-propan-2-yloxyphenyl)pyridin-1-ium iodide

C16H19IN2O4 — CID 86697969

IUPAC3-methoxy-1-methyl-4-(4-nitro-3-propan-2-yloxyphenyl)pyridin-1-ium iodide
SMILESCOc1c[n+](C)ccc1-c1ccc([N+](=O)[O-])c(OC(C)C)c1.[I-]
InChIInChI=1S/C16H19N2O4.HI/c1-11(2)22-15-9-12(5-6-14(15)18(19)20)13-7-8-17(3)10-16(13)21-4;/h5-11H,1-4H3;1H/q+1;/p-1
InChIKeyGIUYOBUNRSNBNM-UHFFFAOYSA-M
MW430.24 g/mol
LogP-0.11
Rot. Bonds5

About 3-methoxy-1-methyl-4-(4-nitro-3-propan-2-yloxyphenyl)pyridin-1-ium iodide

3-methoxy-1-methyl-4-(4-nitro-3-propan-2-yloxyphenyl)pyridin-1-ium iodide (PubChem CID 86697969) has the molecular formula C16H19IN2O4 and a molecular weight of 430.24 g/mol. Its IUPAC name is 3-methoxy-1-methyl-4-(4-nitro-3-propan-2-yloxyphenyl)pyridin-1-ium iodide.

Molecular Properties

Compound Name3-methoxy-1-methyl-4-(4-nitro-3-propan-2-yloxyphenyl)pyridin-1-ium iodide
PubChem CID86697969
Molecular FormulaC16H19IN2O4
Molecular Weight430.24 g/mol
Exact Mass430.04
IUPAC Name3-methoxy-1-methyl-4-(4-nitro-3-propan-2-yloxyphenyl)pyridin-1-ium iodide
SMILESCOc1c[n+](C)ccc1-c1ccc([N+](=O)[O-])c(OC(C)C)c1.[I-]
InChIInChI=1S/C16H19N2O4.HI/c1-11(2)22-15-9-12(5-6-14(15)18(19)20)13-7-8-17(3)10-16(13)21-4;/h5-11H,1-4H3;1H/q+1;/p-1
InChIKeyGIUYOBUNRSNBNM-UHFFFAOYSA-M
XLogP-0.11
TPSA65.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.24
LogP ≤ 5-0.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

ethane;1-methyl-4-(2-methyl-4-nitro-5-propan-2-yloxyphenyl)pyridin-1-ium
CID 144966532
4-bromo-1-nitro-2-propan-2-yloxybenzene
CID 22624321
3-(3-methoxy-4-nitrophenyl)-1-(2-methylpropyl)pyridin-1-ium iodide
CID 66649726
4-nitro-3-propan-2-yloxybenzenesulfonamide
CID 83012857
2-methyl-5-(4-nitro-3-propan-2-yloxyphenyl)-1,3,4-oxadiazole
CID 164530007
1-methyl-4-(4-nitro-3-propoxyphenyl)pyridin-1-ium
CID 138620313
1-nitro-2-propan-2-yloxy-4-(trifluoromethyl)benzene
CID 125116617
(4-nitro-3-propan-2-yloxyphenyl)hydrazine
CID 83002210
4-(bromomethyl)-1-nitro-2-propan-2-yloxybenzene
CID 62115041
4-(5-methoxy-2-methyl-4-nitrophenyl)-1-methylpyridin-1-ium
CID 169278267
2-N,2-N-dimethyl-1-N-(4-nitro-3-propan-2-yloxyphenyl)propane-1,2-diamine
CID 83012694
4-(2-chloropentan-3-yl)-1-nitro-2-propan-2-yloxybenzene
CID 83012552

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-1-methyl-4-(4-nitro-3-propan-2-yloxyphenyl)pyridin-1-ium iodide?
The IUPAC name of 3-methoxy-1-methyl-4-(4-nitro-3-propan-2-yloxyphenyl)pyridin-1-ium iodide (CID 86697969) is 3-methoxy-1-methyl-4-(4-nitro-3-propan-2-yloxyphenyl)pyridin-1-ium iodide.
What is the SMILES notation for 3-methoxy-1-methyl-4-(4-nitro-3-propan-2-yloxyphenyl)pyridin-1-ium iodide?
The canonical SMILES for 3-methoxy-1-methyl-4-(4-nitro-3-propan-2-yloxyphenyl)pyridin-1-ium iodide is COc1c[n+](C)ccc1-c1ccc([N+](=O)[O-])c(OC(C)C)c1.[I-].
What is the InChIKey of 3-methoxy-1-methyl-4-(4-nitro-3-propan-2-yloxyphenyl)pyridin-1-ium iodide?
The InChIKey is GIUYOBUNRSNBNM-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H19N2O4.HI/c1-11(2)22-15-9-12(5-6-14(15)18(19)20)13-7-8-17(3)10-16(13)21-4;/h5-11H,1-4H3;1H/q+1;/p-1.
What are the key properties of 3-methoxy-1-methyl-4-(4-nitro-3-propan-2-yloxyphenyl)pyridin-1-ium iodide?
3-methoxy-1-methyl-4-(4-nitro-3-propan-2-yloxyphenyl)pyridin-1-ium iodide has a molecular weight of 430.24 g/mol, XLogP of -0.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-1-methyl-4-(4-nitro-3-propan-2-yloxyphenyl)pyridin-1-ium iodide is sourced from PubChem (CID 86697969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).