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

C19H23N7O7S — CID 135213724

IUPAC[3-[(4-carbamimidoylphenoxy)methyl]-7-(dimethylcarbamoyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate
SMILES[H]/N=C(\N)c1ccc(OCc2nn(C)c3c2C2CN(C(=O)N2OS(=O)(=O)O)C3C(=O)N(C)C)cc1
InChIInChI=1S/C19H23N7O7S/c1-23(2)18(27)16-15-14(13-8-25(16)19(28)26(13)33-34(29,30)31)12(22-24(15)3)9-32-11-6-4-10(5-7-11)17(20)21/h4-7,13,16H,8-9H2,1-3H3,(H3,20,21)(H,29,30,31)
InChIKeyCLPDTQGRMLQQKU-UHFFFAOYSA-N
MW493.50 g/mol
LogP-0.06
Rot. Bonds7

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

[3-[(4-carbamimidoylphenoxy)methyl]-7-(dimethylcarbamoyl)-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 135213724) has the molecular formula C19H23N7O7S and a molecular weight of 493.50 g/mol. Its IUPAC name is [3-[(4-carbamimidoylphenoxy)methyl]-7-(dimethylcarbamoyl)-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[3-[(4-carbamimidoylphenoxy)methyl]-7-(dimethylcarbamoyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate
PubChem CID135213724
Molecular FormulaC19H23N7O7S
Molecular Weight493.50 g/mol
Exact Mass493.14
IUPAC Name[3-[(4-carbamimidoylphenoxy)methyl]-7-(dimethylcarbamoyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate
SMILES[H]/N=C(\N)c1ccc(OCc2nn(C)c3c2C2CN(C(=O)N2OS(=O)(=O)O)C3C(=O)N(C)C)cc1
InChIInChI=1S/C19H23N7O7S/c1-23(2)18(27)16-15-14(13-8-25(16)19(28)26(13)33-34(29,30)31)12(22-24(15)3)9-32-11-6-4-10(5-7-11)17(20)21/h4-7,13,16H,8-9H2,1-3H3,(H3,20,21)(H,29,30,31)
InChIKeyCLPDTQGRMLQQKU-UHFFFAOYSA-N
XLogP-0.06
TPSA184.38 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.50
LogP ≤ 5-0.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[(4-carbamimidoylphenoxy)methyl]-7-(dimethylcarbamoyl)-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 [3-[(4-carbamimidoylphenoxy)methyl]-7-(dimethylcarbamoyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate (CID 135213724) is [3-[(4-carbamimidoylphenoxy)methyl]-7-(dimethylcarbamoyl)-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 [3-[(4-carbamimidoylphenoxy)methyl]-7-(dimethylcarbamoyl)-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 [3-[(4-carbamimidoylphenoxy)methyl]-7-(dimethylcarbamoyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate is [H]/N=C(\N)c1ccc(OCc2nn(C)c3c2C2CN(C(=O)N2OS(=O)(=O)O)C3C(=O)N(C)C)cc1.
What is the InChIKey of [3-[(4-carbamimidoylphenoxy)methyl]-7-(dimethylcarbamoyl)-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 CLPDTQGRMLQQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N7O7S/c1-23(2)18(27)16-15-14(13-8-25(16)19(28)26(13)33-34(29,30)31)12(22-24(15)3)9-32-11-6-4-10(5-7-11)17(20)21/h4-7,13,16H,8-9H2,1-3H3,(H3,20,21)(H,29,30,31).
What are the key properties of [3-[(4-carbamimidoylphenoxy)methyl]-7-(dimethylcarbamoyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate?
[3-[(4-carbamimidoylphenoxy)methyl]-7-(dimethylcarbamoyl)-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 493.50 g/mol, XLogP of -0.06, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-carbamimidoylphenoxy)methyl]-7-(dimethylcarbamoyl)-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 135213724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).