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

C18H25N8O7S+ — CID 135213617

IUPAC[7-(dimethylcarbamoyl)-3-[(1,2-dimethylpyrazol-2-ium-4-yl)methylcarbamoyl]-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate
SMILESCN(C)C(=O)C1c2c(c(C(=O)NCc3cn(C)[n+](C)c3)nn2C)C2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C18H24N8O7S/c1-21(2)17(28)15-14-12(11-9-25(15)18(29)26(11)33-34(30,31)32)13(20-24(14)5)16(27)19-6-10-7-22(3)23(4)8-10/h7-8,11,15H,6,9H2,1-5H3,(H-,19,27,30,31,32)/p+1
InChIKeyDPFKIXQQFVXFGA-UHFFFAOYSA-O
MW497.51 g/mol
LogP-1.83
Rot. Bonds6

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

[7-(dimethylcarbamoyl)-3-[(1,2-dimethylpyrazol-2-ium-4-yl)methylcarbamoyl]-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate (PubChem CID 135213617) has the molecular formula C18H25N8O7S+ and a molecular weight of 497.51 g/mol. Its IUPAC name is [7-(dimethylcarbamoyl)-3-[(1,2-dimethylpyrazol-2-ium-4-yl)methylcarbamoyl]-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate.

Molecular Properties

Compound Name[7-(dimethylcarbamoyl)-3-[(1,2-dimethylpyrazol-2-ium-4-yl)methylcarbamoyl]-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate
PubChem CID135213617
Molecular FormulaC18H25N8O7S+
Molecular Weight497.51 g/mol
Exact Mass497.16
IUPAC Name[7-(dimethylcarbamoyl)-3-[(1,2-dimethylpyrazol-2-ium-4-yl)methylcarbamoyl]-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate
SMILESCN(C)C(=O)C1c2c(c(C(=O)NCc3cn(C)[n+](C)c3)nn2C)C2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C18H24N8O7S/c1-21(2)17(28)15-14-12(11-9-25(15)18(29)26(11)33-34(30,31)32)13(20-24(14)5)16(27)19-6-10-7-22(3)23(4)8-10/h7-8,11,15H,6,9H2,1-5H3,(H-,19,27,30,31,32)/p+1
InChIKeyDPFKIXQQFVXFGA-UHFFFAOYSA-O
XLogP-1.83
TPSA163.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.51
LogP ≤ 5-1.83
H-Bond Donors ≤ 52
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'}

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Frequently Asked Questions

What is the IUPAC name of [7-(dimethylcarbamoyl)-3-[(1,2-dimethylpyrazol-2-ium-4-yl)methylcarbamoyl]-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate?
The IUPAC name of [7-(dimethylcarbamoyl)-3-[(1,2-dimethylpyrazol-2-ium-4-yl)methylcarbamoyl]-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate (CID 135213617) is [7-(dimethylcarbamoyl)-3-[(1,2-dimethylpyrazol-2-ium-4-yl)methylcarbamoyl]-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate.
What is the SMILES notation for [7-(dimethylcarbamoyl)-3-[(1,2-dimethylpyrazol-2-ium-4-yl)methylcarbamoyl]-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate?
The canonical SMILES for [7-(dimethylcarbamoyl)-3-[(1,2-dimethylpyrazol-2-ium-4-yl)methylcarbamoyl]-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate is CN(C)C(=O)C1c2c(c(C(=O)NCc3cn(C)[n+](C)c3)nn2C)C2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of [7-(dimethylcarbamoyl)-3-[(1,2-dimethylpyrazol-2-ium-4-yl)methylcarbamoyl]-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate?
The InChIKey is DPFKIXQQFVXFGA-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H24N8O7S/c1-21(2)17(28)15-14-12(11-9-25(15)18(29)26(11)33-34(30,31)32)13(20-24(14)5)16(27)19-6-10-7-22(3)23(4)8-10/h7-8,11,15H,6,9H2,1-5H3,(H-,19,27,30,31,32)/p+1.
What are the key properties of [7-(dimethylcarbamoyl)-3-[(1,2-dimethylpyrazol-2-ium-4-yl)methylcarbamoyl]-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate?
[7-(dimethylcarbamoyl)-3-[(1,2-dimethylpyrazol-2-ium-4-yl)methylcarbamoyl]-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate has a molecular weight of 497.51 g/mol, XLogP of -1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(dimethylcarbamoyl)-3-[(1,2-dimethylpyrazol-2-ium-4-yl)methylcarbamoyl]-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate is sourced from PubChem (CID 135213617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).