ethane;1-methyl-4-(2-methyl-4-nitro-5-propan-2-yloxyphenyl)pyridin-1-ium

C20H31N2O3+ — CID 144966532

IUPACethane;1-methyl-4-(2-methyl-4-nitro-5-propan-2-yloxyphenyl)pyridin-1-ium
SMILESCC.CC.Cc1cc([N+](=O)[O-])c(OC(C)C)cc1-c1cc[n+](C)cc1
InChIInChI=1S/C16H19N2O3.2C2H6/c1-11(2)21-16-10-14(12(3)9-15(16)18(19)20)13-5-7-17(4)8-6-13;2*1-2/h5-11H,1-4H3;2*1-2H3/q+1;;
InChIKeyFVJJMLSKGWQCFC-UHFFFAOYSA-N
MW347.48 g/mol
LogP5.23
Rot. Bonds4

About ethane;1-methyl-4-(2-methyl-4-nitro-5-propan-2-yloxyphenyl)pyridin-1-ium

ethane;1-methyl-4-(2-methyl-4-nitro-5-propan-2-yloxyphenyl)pyridin-1-ium (PubChem CID 144966532) has the molecular formula C20H31N2O3+ and a molecular weight of 347.48 g/mol. Its IUPAC name is ethane;1-methyl-4-(2-methyl-4-nitro-5-propan-2-yloxyphenyl)pyridin-1-ium.

Molecular Properties

Compound Nameethane;1-methyl-4-(2-methyl-4-nitro-5-propan-2-yloxyphenyl)pyridin-1-ium
PubChem CID144966532
Molecular FormulaC20H31N2O3+
Molecular Weight347.48 g/mol
Exact Mass347.23
IUPAC Nameethane;1-methyl-4-(2-methyl-4-nitro-5-propan-2-yloxyphenyl)pyridin-1-ium
SMILESCC.CC.Cc1cc([N+](=O)[O-])c(OC(C)C)cc1-c1cc[n+](C)cc1
InChIInChI=1S/C16H19N2O3.2C2H6/c1-11(2)21-16-10-14(12(3)9-15(16)18(19)20)13-5-7-17(4)8-6-13;2*1-2/h5-11H,1-4H3;2*1-2H3/q+1;;
InChIKeyFVJJMLSKGWQCFC-UHFFFAOYSA-N
XLogP5.23
TPSA56.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.48
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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

4-(5-methoxy-2-methyl-4-nitrophenyl)-1-methylpyridin-1-ium
CID 169278267
1-(cyclohexen-1-yl)-2-methyl-4-nitro-5-propan-2-yloxybenzene
CID 151428253
3-methoxy-1-methyl-4-(4-nitro-3-propan-2-yloxyphenyl)pyridin-1-ium iodide
CID 86697969
4-bromo-1-nitro-2-propan-2-yloxybenzene
CID 22624321
(3-nitro-4-propan-2-yloxyphenyl)methanol
CID 28963964
4-(bromomethyl)-1-nitro-2-propan-2-yloxybenzene
CID 62115041
4-(bromomethyl)-2-nitro-1-propan-2-yloxybenzene
CID 43141644
tert-butyl (2S,6R)-2,6-dimethyl-4-(2-methyl-4-nitro-5-propan-2-yloxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 138678730
3-nitro-4-propan-2-yloxybenzoyl chloride
CID 164518818
1-methyl-2-nitro-4-propan-2-yloxybenzene
CID 68969048
1-nitro-2-propan-2-yloxy-4-(trifluoromethyl)benzene
CID 125116617
4-nitro-3-propan-2-yloxybenzenesulfonamide
CID 83012857

Frequently Asked Questions

What is the IUPAC name of ethane;1-methyl-4-(2-methyl-4-nitro-5-propan-2-yloxyphenyl)pyridin-1-ium?
The IUPAC name of ethane;1-methyl-4-(2-methyl-4-nitro-5-propan-2-yloxyphenyl)pyridin-1-ium (CID 144966532) is ethane;1-methyl-4-(2-methyl-4-nitro-5-propan-2-yloxyphenyl)pyridin-1-ium.
What is the SMILES notation for ethane;1-methyl-4-(2-methyl-4-nitro-5-propan-2-yloxyphenyl)pyridin-1-ium?
The canonical SMILES for ethane;1-methyl-4-(2-methyl-4-nitro-5-propan-2-yloxyphenyl)pyridin-1-ium is CC.CC.Cc1cc([N+](=O)[O-])c(OC(C)C)cc1-c1cc[n+](C)cc1.
What is the InChIKey of ethane;1-methyl-4-(2-methyl-4-nitro-5-propan-2-yloxyphenyl)pyridin-1-ium?
The InChIKey is FVJJMLSKGWQCFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N2O3.2C2H6/c1-11(2)21-16-10-14(12(3)9-15(16)18(19)20)13-5-7-17(4)8-6-13;2*1-2/h5-11H,1-4H3;2*1-2H3/q+1;;.
What are the key properties of ethane;1-methyl-4-(2-methyl-4-nitro-5-propan-2-yloxyphenyl)pyridin-1-ium?
ethane;1-methyl-4-(2-methyl-4-nitro-5-propan-2-yloxyphenyl)pyridin-1-ium has a molecular weight of 347.48 g/mol, XLogP of 5.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methyl-4-(2-methyl-4-nitro-5-propan-2-yloxyphenyl)pyridin-1-ium is sourced from PubChem (CID 144966532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).