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

C17H23N9O7S — CID 135213722

IUPAC[3-[(5-amino-1,2-dimethylpyrazol-2-ium-4-yl)carbamoyl]-7-(dimethylcarbamoyl)-5-methyl-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(C(=O)Nc3c[n+](C)n(C)c3N)nn2C)C2CN1C(=O)N2OS(=O)(=O)[O-]
InChIInChI=1S/C17H23N9O7S/c1-21(2)16(28)13-12-10(9-7-25(13)17(29)26(9)33-34(30,31)32)11(20-23(12)4)15(27)19-8-6-22(3)24(5)14(8)18/h6,9,13,18H,7H2,1-5H3,(H2,19,27,30,31,32)
InChIKeyFXSXDHRTTIBFOH-UHFFFAOYSA-N
MW497.49 g/mol
LogP-2.27
Rot. Bonds5

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

[3-[(5-amino-1,2-dimethylpyrazol-2-ium-4-yl)carbamoyl]-7-(dimethylcarbamoyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] sulfate (PubChem CID 135213722) has the molecular formula C17H23N9O7S and a molecular weight of 497.49 g/mol. Its IUPAC name is [3-[(5-amino-1,2-dimethylpyrazol-2-ium-4-yl)carbamoyl]-7-(dimethylcarbamoyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] sulfate.

Molecular Properties

Compound Name[3-[(5-amino-1,2-dimethylpyrazol-2-ium-4-yl)carbamoyl]-7-(dimethylcarbamoyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] sulfate
PubChem CID135213722
Molecular FormulaC17H23N9O7S
Molecular Weight497.49 g/mol
Exact Mass497.14
IUPAC Name[3-[(5-amino-1,2-dimethylpyrazol-2-ium-4-yl)carbamoyl]-7-(dimethylcarbamoyl)-5-methyl-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(C(=O)Nc3c[n+](C)n(C)c3N)nn2C)C2CN1C(=O)N2OS(=O)(=O)[O-]
InChIInChI=1S/C17H23N9O7S/c1-21(2)16(28)13-12-10(9-7-25(13)17(29)26(9)33-34(30,31)32)11(20-23(12)4)15(27)19-8-6-22(3)24(5)14(8)18/h6,9,13,18H,7H2,1-5H3,(H2,19,27,30,31,32)
InChIKeyFXSXDHRTTIBFOH-UHFFFAOYSA-N
XLogP-2.27
TPSA192.04 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.49
LogP ≤ 5-2.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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 [3-[(5-amino-1,2-dimethylpyrazol-2-ium-4-yl)carbamoyl]-7-(dimethylcarbamoyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] sulfate?
The IUPAC name of [3-[(5-amino-1,2-dimethylpyrazol-2-ium-4-yl)carbamoyl]-7-(dimethylcarbamoyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] sulfate (CID 135213722) is [3-[(5-amino-1,2-dimethylpyrazol-2-ium-4-yl)carbamoyl]-7-(dimethylcarbamoyl)-5-methyl-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 [3-[(5-amino-1,2-dimethylpyrazol-2-ium-4-yl)carbamoyl]-7-(dimethylcarbamoyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] sulfate?
The canonical SMILES for [3-[(5-amino-1,2-dimethylpyrazol-2-ium-4-yl)carbamoyl]-7-(dimethylcarbamoyl)-5-methyl-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(C(=O)Nc3c[n+](C)n(C)c3N)nn2C)C2CN1C(=O)N2OS(=O)(=O)[O-].
What is the InChIKey of [3-[(5-amino-1,2-dimethylpyrazol-2-ium-4-yl)carbamoyl]-7-(dimethylcarbamoyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] sulfate?
The InChIKey is FXSXDHRTTIBFOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N9O7S/c1-21(2)16(28)13-12-10(9-7-25(13)17(29)26(9)33-34(30,31)32)11(20-23(12)4)15(27)19-8-6-22(3)24(5)14(8)18/h6,9,13,18H,7H2,1-5H3,(H2,19,27,30,31,32).
What are the key properties of [3-[(5-amino-1,2-dimethylpyrazol-2-ium-4-yl)carbamoyl]-7-(dimethylcarbamoyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] sulfate?
[3-[(5-amino-1,2-dimethylpyrazol-2-ium-4-yl)carbamoyl]-7-(dimethylcarbamoyl)-5-methyl-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 497.49 g/mol, XLogP of -2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(5-amino-1,2-dimethylpyrazol-2-ium-4-yl)carbamoyl]-7-(dimethylcarbamoyl)-5-methyl-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 135213722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).