methanesulfonic acid;8-methyl-11-pyrrolidin-1-yl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C16H20N4O3S — CID 144891377

IUPACmethanesulfonic acid;8-methyl-11-pyrrolidin-1-yl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCS(=O)(=O)O.Cn1c2ccncc2c2ccc(N3CCCC3)nc21
InChIInChI=1S/C15H16N4.CH4O3S/c1-18-13-6-7-16-10-12(13)11-4-5-14(17-15(11)18)19-8-2-3-9-19;1-5(2,3)4/h4-7,10H,2-3,8-9H2,1H3;1H3,(H,2,3,4)
InChIKeyMVXMCCSODXWUEE-UHFFFAOYSA-N
MW348.43 g/mol
LogP2.23
Rot. Bonds1

About methanesulfonic acid;8-methyl-11-pyrrolidin-1-yl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

methanesulfonic acid;8-methyl-11-pyrrolidin-1-yl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 144891377) has the molecular formula C16H20N4O3S and a molecular weight of 348.43 g/mol. Its IUPAC name is methanesulfonic acid;8-methyl-11-pyrrolidin-1-yl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

Compound Namemethanesulfonic acid;8-methyl-11-pyrrolidin-1-yl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID144891377
Molecular FormulaC16H20N4O3S
Molecular Weight348.43 g/mol
Exact Mass348.13
IUPAC Namemethanesulfonic acid;8-methyl-11-pyrrolidin-1-yl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCS(=O)(=O)O.Cn1c2ccncc2c2ccc(N3CCCC3)nc21
InChIInChI=1S/C15H16N4.CH4O3S/c1-18-13-6-7-16-10-12(13)11-4-5-14(17-15(11)18)19-8-2-3-9-19;1-5(2,3)4/h4-7,10H,2-3,8-9H2,1H3;1H3,(H,2,3,4)
InChIKeyMVXMCCSODXWUEE-UHFFFAOYSA-N
XLogP2.23
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methanesulfonic acid;8-methyl-11-pyrrolidin-1-yl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of methanesulfonic acid;8-methyl-11-pyrrolidin-1-yl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The IUPAC name of methanesulfonic acid;8-methyl-11-pyrrolidin-1-yl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 144891377) is methanesulfonic acid;8-methyl-11-pyrrolidin-1-yl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.
What is the SMILES notation for methanesulfonic acid;8-methyl-11-pyrrolidin-1-yl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The canonical SMILES for methanesulfonic acid;8-methyl-11-pyrrolidin-1-yl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is CS(=O)(=O)O.Cn1c2ccncc2c2ccc(N3CCCC3)nc21.
What is the InChIKey of methanesulfonic acid;8-methyl-11-pyrrolidin-1-yl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is MVXMCCSODXWUEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4.CH4O3S/c1-18-13-6-7-16-10-12(13)11-4-5-14(17-15(11)18)19-8-2-3-9-19;1-5(2,3)4/h4-7,10H,2-3,8-9H2,1H3;1H3,(H,2,3,4).
What are the key properties of methanesulfonic acid;8-methyl-11-pyrrolidin-1-yl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
methanesulfonic acid;8-methyl-11-pyrrolidin-1-yl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 348.43 g/mol, XLogP of 2.23, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonic acid;8-methyl-11-pyrrolidin-1-yl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 144891377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).