[(1R,7S)-7-[(Z)-N'-hydroxy-N,N-dimethylcarbamimidoyl]-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate

C11H16N6O6S — CID 135376818

IUPAC[(1R,7S)-7-[(Z)-N'-hydroxy-N,N-dimethylcarbamimidoyl]-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(=N\O)[C@@H]1c2c(cnn2C)[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C11H16N6O6S/c1-14(2)10(13-19)9-8-6(4-12-15(8)3)7-5-16(9)11(18)17(7)23-24(20,21)22/h4,7,9,19H,5H2,1-3H3,(H,20,21,22)/b13-10-/t7-,9-/m0/s1
InChIKeyMQZMNZTZLJOLLL-MKFCGFABSA-N
MW360.35 g/mol
LogP-0.66
Rot. Bonds3

About [(1R,7S)-7-[(Z)-N'-hydroxy-N,N-dimethylcarbamimidoyl]-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate

[(1R,7S)-7-[(Z)-N'-hydroxy-N,N-dimethylcarbamimidoyl]-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 135376818) has the molecular formula C11H16N6O6S and a molecular weight of 360.35 g/mol. Its IUPAC name is [(1R,7S)-7-[(Z)-N'-hydroxy-N,N-dimethylcarbamimidoyl]-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[(1R,7S)-7-[(Z)-N'-hydroxy-N,N-dimethylcarbamimidoyl]-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate
PubChem CID135376818
Molecular FormulaC11H16N6O6S
Molecular Weight360.35 g/mol
Exact Mass360.09
IUPAC Name[(1R,7S)-7-[(Z)-N'-hydroxy-N,N-dimethylcarbamimidoyl]-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(=N\O)[C@@H]1c2c(cnn2C)[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C11H16N6O6S/c1-14(2)10(13-19)9-8-6(4-12-15(8)3)7-5-16(9)11(18)17(7)23-24(20,21)22/h4,7,9,19H,5H2,1-3H3,(H,20,21,22)/b13-10-/t7-,9-/m0/s1
InChIKeyMQZMNZTZLJOLLL-MKFCGFABSA-N
XLogP-0.66
TPSA140.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.35
LogP ≤ 5-0.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,7S)-7-[(Z)-N'-hydroxy-N,N-dimethylcarbamimidoyl]-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 [(1R,7S)-7-[(Z)-N'-hydroxy-N,N-dimethylcarbamimidoyl]-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate (CID 135376818) is [(1R,7S)-7-[(Z)-N'-hydroxy-N,N-dimethylcarbamimidoyl]-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 [(1R,7S)-7-[(Z)-N'-hydroxy-N,N-dimethylcarbamimidoyl]-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 [(1R,7S)-7-[(Z)-N'-hydroxy-N,N-dimethylcarbamimidoyl]-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(=N\O)[C@@H]1c2c(cnn2C)[C@@H]2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of [(1R,7S)-7-[(Z)-N'-hydroxy-N,N-dimethylcarbamimidoyl]-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 MQZMNZTZLJOLLL-MKFCGFABSA-N. The full InChI is InChI=1S/C11H16N6O6S/c1-14(2)10(13-19)9-8-6(4-12-15(8)3)7-5-16(9)11(18)17(7)23-24(20,21)22/h4,7,9,19H,5H2,1-3H3,(H,20,21,22)/b13-10-/t7-,9-/m0/s1.
What are the key properties of [(1R,7S)-7-[(Z)-N'-hydroxy-N,N-dimethylcarbamimidoyl]-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate?
[(1R,7S)-7-[(Z)-N'-hydroxy-N,N-dimethylcarbamimidoyl]-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 360.35 g/mol, XLogP of -0.66, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,7S)-7-[(Z)-N'-hydroxy-N,N-dimethylcarbamimidoyl]-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 135376818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).