[7-(dimethylcarbamoyl)-5-methyl-3-[(1-methylpyridin-1-ium-2-yl)oxymethyl]-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] sulfate

C18H22N6O7S — CID 135213614

IUPAC[7-(dimethylcarbamoyl)-5-methyl-3-[(1-methylpyridin-1-ium-2-yl)oxymethyl]-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] sulfate
SMILESCN(C)C(=O)C1c2c(c(COc3cccc[n+]3C)nn2C)C2CN1C(=O)N2OS(=O)(=O)[O-]
InChIInChI=1S/C18H22N6O7S/c1-20(2)17(25)16-15-14(12-9-23(16)18(26)24(12)31-32(27,28)29)11(19-22(15)4)10-30-13-7-5-6-8-21(13)3/h5-8,12,16H,9-10H2,1-4H3
InChIKeyHXLOUPIEJPTOKT-UHFFFAOYSA-N
MW466.48 g/mol
LogP-0.86
Rot. Bonds6

About [7-(dimethylcarbamoyl)-5-methyl-3-[(1-methylpyridin-1-ium-2-yl)oxymethyl]-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] sulfate

[7-(dimethylcarbamoyl)-5-methyl-3-[(1-methylpyridin-1-ium-2-yl)oxymethyl]-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] sulfate (PubChem CID 135213614) has the molecular formula C18H22N6O7S and a molecular weight of 466.48 g/mol. Its IUPAC name is [7-(dimethylcarbamoyl)-5-methyl-3-[(1-methylpyridin-1-ium-2-yl)oxymethyl]-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] sulfate.

Molecular Properties

Compound Name[7-(dimethylcarbamoyl)-5-methyl-3-[(1-methylpyridin-1-ium-2-yl)oxymethyl]-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] sulfate
PubChem CID135213614
Molecular FormulaC18H22N6O7S
Molecular Weight466.48 g/mol
Exact Mass466.13
IUPAC Name[7-(dimethylcarbamoyl)-5-methyl-3-[(1-methylpyridin-1-ium-2-yl)oxymethyl]-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] sulfate
SMILESCN(C)C(=O)C1c2c(c(COc3cccc[n+]3C)nn2C)C2CN1C(=O)N2OS(=O)(=O)[O-]
InChIInChI=1S/C18H22N6O7S/c1-20(2)17(25)16-15-14(12-9-23(16)18(26)24(12)31-32(27,28)29)11(19-22(15)4)10-30-13-7-5-6-8-21(13)3/h5-8,12,16H,9-10H2,1-4H3
InChIKeyHXLOUPIEJPTOKT-UHFFFAOYSA-N
XLogP-0.86
TPSA141.22 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.48
LogP ≤ 5-0.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [7-(dimethylcarbamoyl)-5-methyl-3-[(1-methylpyridin-1-ium-2-yl)oxymethyl]-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] sulfate?
The IUPAC name of [7-(dimethylcarbamoyl)-5-methyl-3-[(1-methylpyridin-1-ium-2-yl)oxymethyl]-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] sulfate (CID 135213614) is [7-(dimethylcarbamoyl)-5-methyl-3-[(1-methylpyridin-1-ium-2-yl)oxymethyl]-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] sulfate.
What is the SMILES notation for [7-(dimethylcarbamoyl)-5-methyl-3-[(1-methylpyridin-1-ium-2-yl)oxymethyl]-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] sulfate?
The canonical SMILES for [7-(dimethylcarbamoyl)-5-methyl-3-[(1-methylpyridin-1-ium-2-yl)oxymethyl]-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] sulfate is CN(C)C(=O)C1c2c(c(COc3cccc[n+]3C)nn2C)C2CN1C(=O)N2OS(=O)(=O)[O-].
What is the InChIKey of [7-(dimethylcarbamoyl)-5-methyl-3-[(1-methylpyridin-1-ium-2-yl)oxymethyl]-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] sulfate?
The InChIKey is HXLOUPIEJPTOKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O7S/c1-20(2)17(25)16-15-14(12-9-23(16)18(26)24(12)31-32(27,28)29)11(19-22(15)4)10-30-13-7-5-6-8-21(13)3/h5-8,12,16H,9-10H2,1-4H3.
What are the key properties of [7-(dimethylcarbamoyl)-5-methyl-3-[(1-methylpyridin-1-ium-2-yl)oxymethyl]-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] sulfate?
[7-(dimethylcarbamoyl)-5-methyl-3-[(1-methylpyridin-1-ium-2-yl)oxymethyl]-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] sulfate has a molecular weight of 466.48 g/mol, XLogP of -0.86, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(dimethylcarbamoyl)-5-methyl-3-[(1-methylpyridin-1-ium-2-yl)oxymethyl]-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] sulfate is sourced from PubChem (CID 135213614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).