methanesulfonic acid;5-methyl-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene

C18H23N3O3S — CID 11639107

IUPACmethanesulfonic acid;5-methyl-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene
SMILESCN1CCN2c3ncccc3Cc3ccccc3C2C1.CS(=O)(=O)O
InChIInChI=1S/C17H19N3.CH4O3S/c1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20;1-5(2,3)4/h2-8,16H,9-12H2,1H3;1H3,(H,2,3,4)
InChIKeyGOGSSHCEPFOUTG-UHFFFAOYSA-N
MW361.47 g/mol
LogP1.98
Rot. Bonds

About methanesulfonic acid;5-methyl-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene

methanesulfonic acid;5-methyl-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene (PubChem CID 11639107) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is methanesulfonic acid;5-methyl-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene.

Molecular Properties

Compound Namemethanesulfonic acid;5-methyl-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene
PubChem CID11639107
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC Namemethanesulfonic acid;5-methyl-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene
SMILESCN1CCN2c3ncccc3Cc3ccccc3C2C1.CS(=O)(=O)O
InChIInChI=1S/C17H19N3.CH4O3S/c1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20;1-5(2,3)4/h2-8,16H,9-12H2,1H3;1H3,(H,2,3,4)
InChIKeyGOGSSHCEPFOUTG-UHFFFAOYSA-N
XLogP1.98
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methanesulfonic acid;5-methyl-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene?
The IUPAC name of methanesulfonic acid;5-methyl-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene (CID 11639107) is methanesulfonic acid;5-methyl-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene.
What is the SMILES notation for methanesulfonic acid;5-methyl-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene?
The canonical SMILES for methanesulfonic acid;5-methyl-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene is CN1CCN2c3ncccc3Cc3ccccc3C2C1.CS(=O)(=O)O.
What is the InChIKey of methanesulfonic acid;5-methyl-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene?
The InChIKey is GOGSSHCEPFOUTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3.CH4O3S/c1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20;1-5(2,3)4/h2-8,16H,9-12H2,1H3;1H3,(H,2,3,4).
What are the key properties of methanesulfonic acid;5-methyl-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene?
methanesulfonic acid;5-methyl-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene has a molecular weight of 361.47 g/mol, XLogP of 1.98, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonic acid;5-methyl-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene is sourced from PubChem (CID 11639107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).