methanesulfonic acid;12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene

C16H22N2O3S — CID 2829432

IUPACmethanesulfonic acid;12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene
SMILESCS(=O)(=O)O.Cc1ccc2c(c1)c1c3n2CCNC3CCC1
InChIInChI=1S/C15H18N2.CH4O3S/c1-10-5-6-14-12(9-10)11-3-2-4-13-15(11)17(14)8-7-16-13;1-5(2,3)4/h5-6,9,13,16H,2-4,7-8H2,1H3;1H3,(H,2,3,4)
InChIKeyPVUYTBQAVAYLDE-UHFFFAOYSA-N
MW322.43 g/mol
LogP2.43
Rot. Bonds

About methanesulfonic acid;12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene

methanesulfonic acid;12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene (PubChem CID 2829432) has the molecular formula C16H22N2O3S and a molecular weight of 322.43 g/mol. Its IUPAC name is methanesulfonic acid;12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene.

Molecular Properties

Compound Namemethanesulfonic acid;12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene
PubChem CID2829432
Molecular FormulaC16H22N2O3S
Molecular Weight322.43 g/mol
Exact Mass322.14
IUPAC Namemethanesulfonic acid;12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene
SMILESCS(=O)(=O)O.Cc1ccc2c(c1)c1c3n2CCNC3CCC1
InChIInChI=1S/C15H18N2.CH4O3S/c1-10-5-6-14-12(9-10)11-3-2-4-13-15(11)17(14)8-7-16-13;1-5(2,3)4/h5-6,9,13,16H,2-4,7-8H2,1H3;1H3,(H,2,3,4)
InChIKeyPVUYTBQAVAYLDE-UHFFFAOYSA-N
XLogP2.43
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methanesulfonic acid;12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene?
The IUPAC name of methanesulfonic acid;12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene (CID 2829432) is methanesulfonic acid;12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene.
What is the SMILES notation for methanesulfonic acid;12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene?
The canonical SMILES for methanesulfonic acid;12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene is CS(=O)(=O)O.Cc1ccc2c(c1)c1c3n2CCNC3CCC1.
What is the InChIKey of methanesulfonic acid;12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene?
The InChIKey is PVUYTBQAVAYLDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2.CH4O3S/c1-10-5-6-14-12(9-10)11-3-2-4-13-15(11)17(14)8-7-16-13;1-5(2,3)4/h5-6,9,13,16H,2-4,7-8H2,1H3;1H3,(H,2,3,4).
What are the key properties of methanesulfonic acid;12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene?
methanesulfonic acid;12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene has a molecular weight of 322.43 g/mol, XLogP of 2.43, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonic acid;12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene is sourced from PubChem (CID 2829432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).